3D structure for (1r,4s)-2-Azabornane (DB02409)

447260
  -OEChem-10051719543D

27 28  0     1  0  0  0  0  0999 V2000
   -0.7678    0.9203    1.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.5272    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    0.8699   -0.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6429   -1.2048    0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9309    0.7419   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -0.7134   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -0.4669    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -0.9497   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.7427    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.0728   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -2.2916    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.9089   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    1.4521   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.7714   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -1.2954   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -0.4959    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -0.8809    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    1.1822    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -2.0132   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.8003   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -0.3825   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.4199    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -1.8055    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.1939    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.1422    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.0226   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    3.0036   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02409

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OLTRGBMOWPXXIG-VXNVDRBHSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@@](C)(NC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m1/s1

> <INCHI_KEY>
OLTRGBMOWPXXIG-VXNVDRBHSA-N

> <FORMULA>
C9H17N

> <MOLECULAR_WEIGHT>
139.238

> <EXACT_MASS>
139.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999557556934838

> <JCHEM_AVERAGE_POLARIZABILITY>
17.041027731406476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6322450179999999

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.354123392142155

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
42.753499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (1r,4s)-2-Azabornane (DB02409)

Structure for (1r,4s)-2-Azabornane (DB02409)