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

• ChemBase编号: 467839
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.125404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9658852
• LogD (pH = 7.4): 2.5534494
• Log P: 2.570209
• 摩尔折射率: 105.2222 cm^3
• 极化性: 38.43147 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2