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

• ChemBase编号: 665276
• 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)c1c(cccc1C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1c(C)cccc1C)C1CCCC1
• InChI: InChI=1S/C23H27N3O3/c1-14-7-6-8-15(2)20(14)21(27)24-12-16-11-18-19(25-22(16)29-3)13-26(23(18)28)17-9-4-5-10-17/h6-8,11,17H,4-5,9-10,12-13H2,1-3H3,(H,24,27)
• InChIKey: KSLIISWKIXKTFZ-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)-2,6-dimethylbenzamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,6-dimethylbenzamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,6-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5033832
• LogD (pH = 7.4): 3.5033853
• Log P: 3.5033853
• 摩尔折射率: 112.6653 cm^3
• 极化性: 42.174988 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
• Acid pKa: 13.9832535

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5