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

• ChemBase编号: 766627
• 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]1C[C@H](N)CC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@H]1CC[C@H](C1)N)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-27-19-13(10-22-18(25)12-6-7-14(21)8-12)9-16-17(23-19)11-24(20(16)26)15-4-2-3-5-15/h9,12,14-15H,2-8,10-11,21H2,1H3,(H,22,25)/t12-,14+/m0/s1
• InChIKey: WAURPWKBUXYQIA-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.962984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2268114
• LogD (pH = 7.4): -1.8225338
• Log P: 0.7977014
• 摩尔折射率: 101.8406 cm^3
• 极化性: 39.29136 Å^3
• 极化表面积: 97.55 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: 0.04
• LOG S: -3.26
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5