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

• ChemBase编号: 324957
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(OC)ccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccc(c1)OC)C1CCCC1
• InChI: InChI=1S/C22H25N3O4/c1-28-17-9-5-6-14(10-17)20(26)23-12-15-11-18-19(24-21(15)29-2)13-25(22(18)27)16-7-3-4-8-16/h5-6,9-11,16H,3-4,7-8,12-13H2,1-2H3,(H,23,26)
• InChIKey: DUTHKKPXRNAOEZ-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)-3-methoxybenzamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methoxybenzamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.858221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3188694
• LogD (pH = 7.4): 2.3188713
• Log P: 2.3188713
• 摩尔折射率: 109.0461 cm^3
• 极化性: 41.182236 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 2.08
• LOG S: -3.86
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6