2-(cyclopent-2-en-1-yl)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 318866
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC1C=CCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC1CCC=C1)C1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-20-15(12-22-19(25)10-14-6-2-3-7-14)11-17-18(23-20)13-24(21(17)26)16-8-4-5-9-16/h2,6,11,14,16H,3-5,7-10,12-13H2,1H3,(H,22,25)
• InChIKey: HOZJHKAYNAMZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• 别名: 2-cyclopent-2-en-1-yl-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: 13.966709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1179795
• LogD (pH = 7.4): 2.1179814
• Log P: 2.1179817
• 摩尔折射率: 104.2053 cm^3
• 极化性: 39.354057 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: 1.89
• LOG S: -3.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6