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

• ChemBase编号: 414054
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1C(C1)(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CC1(C)C)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-20(2)9-15(20)17(24)21-10-12-8-14-16(22-18(12)26-3)11-23(19(14)25)13-6-4-5-7-13/h8,13,15H,4-7,9-11H2,1-3H3,(H,21,24)
• InChIKey: QVXQIQVLENCGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9892286
• LogD (pH = 7.4): 1.9892305
• Log P: 1.9892306
• 摩尔折射率: 98.3353 cm^3
• 极化性: 37.762157 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5