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

• ChemBase编号: 702186
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CN(C(=O)C1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CC(=O)N(C1)C)C1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-23-10-13(8-17(23)25)18(26)21-9-12-7-15-16(22-19(12)28-2)11-24(20(15)27)14-5-3-4-6-14/h7,13-14H,3-6,8-11H2,1-2H3,(H,21,26)
• InChIKey: XJIPBFWGYNUTCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13156936
• LogD (pH = 7.4): -0.13156751
• Log P: -0.13156737
• 摩尔折射率: 102.5092 cm^3
• 极化性: 39.02464 Å^3
• 极化表面积: 91.84 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: 1
• Log P: -0.53
• LOG S: -2.88
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5