(3'S)-2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid; acetic acid

• ChemBase ID: 193730
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC12CCCCC1)C(=O)O.C(=O)(O)C
• Canonical SMILES: OC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C2(N1)CCCCC2.CC(=O)O
• InChI: InChI=1S/C17H20N2O2.C2H4O2/c20-16(21)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-1-5-9-17;1-2(3)4/h2-3,6-7,14,18-19H,1,4-5,8-10H2,(H,20,21);1H3,(H,3,4)/t14-;/m0./s1
• InChIKey: UMKSZSVVJNKCPF-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'S)-2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid; acetic acid
• IUPAC Traditional name: (3'S)-2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid; acetic acid

Database IDs

• PubChem SID: 164249640
• PubChem CID: 52993780

CALCULATED PROPERTIES

• Acid pKa: 2.092196
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.53292084
• LogD (pH = 7.4): 0.5296013
• Log P: 0.5329215
• Molar Refractivity: 80.3133 cm^3
• Polarizability: 32.68701 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Rare Derivatives of Natural Compounds