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

• ChemBase编号: 453200
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC1CCCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC1CCCCC1)C1CCCC1
• InChI: InChI=1S/C22H31N3O3/c1-28-21-16(13-23-20(26)11-15-7-3-2-4-8-15)12-18-19(24-21)14-25(22(18)27)17-9-5-6-10-17/h12,15,17H,2-11,13-14H2,1H3,(H,23,26)
• InChIKey: ROCMJFONJLWQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-cyclohexyl-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• 别名: 2-cyclohexyl-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.972132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9244697
• LogD (pH = 7.4): 2.9244716
• Log P: 2.9244719
• 摩尔折射率: 107.6897 cm^3
• 极化性: 41.436005 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: 2.83
• LOG S: -4.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6