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

• ChemBase编号: 417790
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC)OC)C1CCCC1
• Canonical SMILES: CCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H23N3O3/c1-3-15(21)18-9-11-8-13-14(19-16(11)23-2)10-20(17(13)22)12-6-4-5-7-12/h8,12H,3-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: FFJFXCVCUOOXAZ-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)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.95793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3229021
• LogD (pH = 7.4): 1.3229039
• Log P: 1.322904
• 摩尔折射率: 86.5393 cm^3
• 极化性: 32.976177 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: 0.77
• LOG S: -2.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5