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

• ChemBase编号: 764554
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CC(C)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(CC(C)C)C)C1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-13(2)9-14(3)21-11-15-10-17-18(22-19(15)25-4)12-23(20(17)24)16-7-5-6-8-16/h10,13-14,16,21H,5-9,11-12H2,1-4H3
• InChIKey: ZZKCLXSNLOLMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-methoxy-3-{[(4-methylpentan-2-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-2-methoxy-3-{[(4-methylpentan-2-yl)amino]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(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: 13.997792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41741884
• LogD (pH = 7.4): 2.0699534
• Log P: 3.263595
• 摩尔折射率: 100.0842 cm^3
• 极化性: 38.785187 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7