1-methyl-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid

• ChemBase ID: 185743
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC12CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCC2(CC1)NC(Cc1c2[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22)
• InChIKey: CKYCEPDDUKCISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid
• IUPAC Traditional name: (4r)-1-methyl-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid

Database IDs

• PubChem SID: 164241653
• PubChem CID: 3793832

CALCULATED PROPERTIES

• Acid pKa: 2.0826793
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7686508
• LogD (pH = 7.4): -1.4450582
• Log P: -1.3592027
• Molar Refractivity: 84.7502 cm^3
• Polarizability: 34.211174 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds