4-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 355104
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(N)CCNCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(N)CCNCC1)C1CCCC1
• InChI: InChI=1S/C20H29N5O3/c1-28-17-13(11-23-19(27)20(21)6-8-22-9-7-20)10-15-16(24-17)12-25(18(15)26)14-4-2-3-5-14/h10,14,22H,2-9,11-12,21H2,1H3,(H,23,27)
• InChIKey: ZCYYDRHIZIJLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 4-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)piperidine-4-carboxamide
• 别名: 4-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.933147
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.9667273
• LogD (pH = 7.4): -3.0668595
• Log P: -0.42985633
• 摩尔折射率: 105.4683 cm^3
• 极化性: 40.820583 Å^3
• 极化表面积: 109.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.19
• 极化表面积: 109.58 Å^2