(1R,5S,6R)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 351748
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1[C@H]2[C@@H]1CNC2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1[C@@H]2[C@H]1CNC2)C1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-19-11(7-22-18(25)17-14-8-21-9-15(14)17)6-13-16(23-19)10-24(20(13)26)12-4-2-3-5-12/h6,12,14-15,17,21H,2-5,7-10H2,1H3,(H,22,25)/t14-,15+,17+
• InChIKey: IUBHWRUMBPIASG-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.136372
• LogD (pH = 7.4): -2.968424
• Log P: 0.10302848
• 摩尔折射率: 100.283 cm^3
• 极化性: 38.571556 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5