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

• ChemBase编号: 655130
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1NC[C@@H](C1)O)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@H]1NC[C@@H](C1)O)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-27-18-11(8-21-17(25)15-7-13(24)9-20-15)6-14-16(22-18)10-23(19(14)26)12-4-2-3-5-12/h6,12-13,15,20,24H,2-5,7-10H2,1H3,(H,21,25)/t13-,15+/m1/s1
• InChIKey: HKEUWNBXNXTJOD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86747
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4879923
• LogD (pH = 7.4): -2.110172
• Log P: -0.39912513
• 摩尔折射率: 98.6509 cm^3
• 极化性: 38.108974 Å^3
• 极化表面积: 103.79 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: 6
• 质子供体: 3
• Log P: -1.26
• LOG S: -2.16
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5