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

• ChemBase ID: 185856
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC12CCN(CC1)CCC)C(=O)O
• Canonical SMILES: CCCN1CCC2(CC1)NC(Cc1c2[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-2-9-22-10-7-19(8-11-22)17-14(12-16(21-19)18(23)24)13-5-3-4-6-15(13)20-17/h3-6,16,20-21H,2,7-12H2,1H3,(H,23,24)
• InChIKey: OGBJHRHTBUKLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241766
• PubChem CID: 3757239

CALCULATED PROPERTIES

• Acid pKa: 2.0061014
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2247794
• LogD (pH = 7.4): -0.7315897
• Log P: -0.5733453
• Molar Refractivity: 94.0228 cm^3
• Polarizability: 37.900497 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds