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

• ChemBase编号: 351958
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1NC(=O)CC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1CCC(=O)N1)C1CCCC1
• InChI: InChI=1S/C19H24N4O4/c1-27-18-11(9-20-17(25)14-6-7-16(24)21-14)8-13-15(22-18)10-23(19(13)26)12-4-2-3-5-12/h8,12,14H,2-7,9-10H2,1H3,(H,20,25)(H,21,24)/t14-/m0/s1
• InChIKey: UISZWKALGISVPQ-AWEZNQCLSA-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)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• 别名: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.61542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.043960728
• LogD (pH = 7.4): -0.04419007
• Log P: -0.04395581
• 摩尔折射率: 97.3565 cm^3
• 极化性: 37.19464 Å^3
• 极化表面积: 100.63 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: -0.88
• LOG S: -2.47
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5