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

• ChemBase编号: 451825
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1N(CCC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1CCCN1C)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-23-9-5-8-17(23)18(25)21-11-13-10-15-16(22-19(13)27-2)12-24(20(15)26)14-6-3-4-7-14/h10,14,17H,3-9,11-12H2,1-2H3,(H,21,25)/t17-/m0/s1
• InChIKey: UUTNLHMGAWWFPY-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92307734
• LogD (pH = 7.4): 0.7395119
• Log P: 1.1316204
• 摩尔折射率: 102.6277 cm^3
• 极化性: 39.29136 Å^3
• 极化表面积: 74.77 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: 0.41
• LOG S: -2.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5