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

• ChemBase编号: 713569
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1ccccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCc1ccccc1)C1CCCC1
• InChI: InChI=1S/C23H27N3O3/c1-29-22-17(14-24-21(27)12-11-16-7-3-2-4-8-16)13-19-20(25-22)15-26(23(19)28)18-9-5-6-10-18/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: FTHIPOMEYAYCFH-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-phenylpropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-phenylpropanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.96905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9012747
• LogD (pH = 7.4): 2.9012766
• Log P: 2.9012766
• 摩尔折射率: 111.2353 cm^3
• 极化性: 42.541016 Å^3
• 极化表面积: 71.53 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: 2.36
• LOG S: -4.08
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7