2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 467839
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1c(cc3c(n1)CCC3)C(=O)N)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)c1nc3CCCc3cc1C(=O)N)cccc2
• InChI: InChI=1S/C21H22N4O2/c22-18(26)14-11-13-5-3-8-16(13)23-19(14)25-10-4-9-21(12-25)15-6-1-2-7-17(15)24-20(21)27/h1-2,6-7,11H,3-5,8-10,12H2,(H2,22,26)(H,24,27)
• InChIKey: CRGYZXIEIWWFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.125404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9658852
• LogD (pH = 7.4): 2.5534494
• Log P: 2.570209
• Molar Refractivity: 105.2222 cm^3
• Polarizability: 38.43147 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.01
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2