2-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 840102
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N3O3/c25-19(15-24-12-9-16-5-1-2-8-18(16)21(24)27)22-10-4-11-23(14-13-22)20(26)17-6-3-7-17/h1-2,5,8-9,12,17H,3-4,6-7,10-11,13-15H2
• InChIKey: GZMGAHCNLXSWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinolin-1-one
• 别名: 2-{2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.28119
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0246367
• LogD (pH = 7.4): 1.0246371
• Log P: 1.0246371
• 摩尔折射率: 103.2196 cm^3
• 极化性: 39.0158 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3