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

• ChemBase编号: 855652
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(C(C)C)O)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(C(C)C)O)C1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-11(2)16(23)17(24)20-9-12-8-14-15(21-18(12)26-3)10-22(19(14)25)13-6-4-5-7-13/h8,11,13,16,23H,4-7,9-10H2,1-3H3,(H,20,24)
• InChIKey: DSDXSCDALHPZTI-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-hydroxy-3-methylbutanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxy-3-methylbutanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-hydroxy-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.820039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2613776
• LogD (pH = 7.4): 1.2613779
• Log P: 1.2613796
• 摩尔折射率: 97.1041 cm^3
• 极化性: 37.295647 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6