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

• ChemBase编号: 626186
• 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)C(c1ccccc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(c1ccccc1)C)C1CCCC1
• InChI: InChI=1S/C23H27N3O3/c1-15(16-8-4-3-5-9-16)21(27)24-13-17-12-19-20(25-22(17)29-2)14-26(23(19)28)18-10-6-7-11-18/h3-5,8-9,12,15,18H,6-7,10-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: MUJBPEVQKZABGN-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-phenylpropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-phenylpropanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.959317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9996922
• LogD (pH = 7.4): 2.999694
• Log P: 2.9996943
• 摩尔折射率: 111.2088 cm^3
• 极化性: 42.539383 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6