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

• ChemBase编号: 398287
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1NCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1CCCN1)C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-26-18-12(10-21-17(24)15-7-4-8-20-15)9-14-16(22-18)11-23(19(14)25)13-5-2-3-6-13/h9,13,15,20H,2-8,10-11H2,1H3,(H,21,24)/t15-/m0/s1
• InChIKey: ROQCKRLVDQHENN-HNNXBMFYSA-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)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.930561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4575543
• LogD (pH = 7.4): -1.6003524
• Log P: 0.74857247
• 摩尔折射率: 97.333 cm^3
• 极化性: 37.455887 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: 0.02
• LOG S: -3.14
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5