Metabolite Spiraprilat

Name

Spiraprilat

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

QS56V5Y7EC

CAS number

Not Available

Weight

Average: 438.561
Monoisotopic: 438.128313332

Chemical Formula

C₂₀H₂₆N₂O₅S₂

InChI Key

FMMDBLMCSDRUPA-BPUTZDHNSA-N

InChI

InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1

IUPAC Name

(8S)-7-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

SMILES

C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2

Reactions

Spirapril

Spiraprilat

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01po-5947100000-10686e45cf89b0f5c44b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0015900000-fb5192c2160e5303d1ff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0429300000-feacc6f288b3b0d60d8e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0003900000-17f4724442ab28695ee6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-1359300000-da111eb878fea13ced94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-3942100000-9868fa606d39f614f67d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ik9-3920000000-0abe142a55b7f0c5f344

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.0205118	predicted	DarkChem Lite v0.1.0
[M-H]-	191.13301	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.0625118	predicted	DarkChem Lite v0.1.0
[M+H]+	193.52858	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.1630118	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.44112	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 2298317
BindingDB: 50017122
ChEBI: 141522
ChEMBL: CHEMBL579
ZINC: ZINC000004217460
Wikipedia: Spiraprilat

Predicted Properties

Property	Value	Source
Water Solubility	0.0294 mg/mL	ALOGPS
logP	0.9	ALOGPS
logP	0.073	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.96	Chemaxon
pKa (Strongest Basic)	7.79	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	106.94 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	112.42 m³·mol^-1	Chemaxon
Polarizability	44.77 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Spiraprilat

Structure for Spiraprilat

Collision Cross Sections (CCS)