6-cyclopentyl-3-{[(4-hydroxy-4-methylpentan-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 593925
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CC(O)(C)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(CC(O)(C)C)C)C1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-13(10-20(2,3)25)21-11-14-9-16-17(22-18(14)26-4)12-23(19(16)24)15-7-5-6-8-15/h9,13,15,21,25H,5-8,10-12H2,1-4H3
• InChIKey: ZKESOHXYCXRLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-{[(4-hydroxy-4-methylpentan-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-{[(4-hydroxy-4-methylpentan-2-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(3-hydroxy-1,3-dimethylbutyl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.978771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82820773
• LogD (pH = 7.4): 0.9044025
• Log P: 1.7196864
• 摩尔折射率: 101.8767 cm^3
• 极化性: 39.412346 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.25
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7