2-[1-({3-oxo-2-azaspiro[4.5]decan-2-yl}methyl)cyclohexyl]acetic acid

• ChemBase ID: 169533
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: C1CCC2(CC1)CC(=O)N(C2)CC1(CCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1(CCCCC1)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C18H29NO3/c20-15-11-17(7-3-1-4-8-17)13-19(15)14-18(12-16(21)22)9-5-2-6-10-18/h1-14H2,(H,21,22)
• InChIKey: WJUZRUVUDOFJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({3-oxo-2-azaspiro[4.5]decan-2-yl}methyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-({3-oxo-2-azaspiro[4.5]decan-2-yl}methyl)cyclohexyl]acetic acid
• Synonyms: [1-(3-Oxo-2-aza-spiro[4,5]dec-2-ylmethyl)cyclohexyl]acetic Acid; 1-[(3-oxo-2-azaspiro[4.5]dec-2-yl)methyl]cyclohexaneacetic Acid; Gabapentin Related Compound D

Database IDs

• CAS Number: 1076198-17-8
• PubChem SID: 162263665
• PubChem CID: 29980616

CALCULATED PROPERTIES

• Acid pKa: 4.6560597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9723728
• LogD (pH = 7.4): 0.19474491
• Log P: 2.8736315
• Molar Refractivity: 84.4346 cm^3
• Polarizability: 33.425026 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G117285

A Gabapentin analogue.