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

• ChemBase ID: 185730
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CC(N[C@@]12CCN(CC1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2[C@@]2(N1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(28)20-14-18-17-8-4-5-9-19(17)24-21(18)23(25-20)10-12-26(13-11-23)15-16-6-2-1-3-7-16/h1-9,20,24-25H,10-15H2,(H,27,28)
• InChIKey: QTHIETUEWOUCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241640
• PubChem CID: 3520651

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.1837431
• LogD (pH = 7.4): 0.2665586
• Log P: 0.38939986
• Molar Refractivity: 109.3628 cm^3
• Polarizability: 43.830666 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.919852
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds