(1R,5S,6R)-N-({6-ethyl-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: 771797
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1[C@H]2[C@@H]1CNC2)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H22N4O3/c1-3-21-8-13-10(17(21)23)4-9(16(20-13)24-2)5-19-15(22)14-11-6-18-7-12(11)14/h4,11-12,14,18H,3,5-8H2,1-2H3,(H,19,22)/t11-,12+,14+
• InChIKey: BRNIQYCDKPNZCE-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-({6-ethyl-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-ethyl-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-ethyl-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: 13.956858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.134266
• LogD (pH = 7.4): -3.9663174
• Log P: -0.89486545
• 摩尔折射率: 88.6184 cm^3
• 极化性: 33.78814 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: -1.23
• LOG S: -1.87
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5