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

• ChemBase编号: 452893
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCCCC)OC)C1CCCC1
• Canonical SMILES: CCCCCC(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-3-4-5-10-18(24)21-12-14-11-16-17(22-19(14)26-2)13-23(20(16)25)15-8-6-7-9-15/h11,15H,3-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: WAZKUDVGMAPBSX-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)hexanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)hexanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]hexanamide

理论计算性质

JChem

• Acid pKa: 13.971121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.656608
• LogD (pH = 7.4): 2.6566098
• Log P: 2.65661
• 摩尔折射率: 100.3423 cm^3
• 极化性: 38.483532 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8