3-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 352422
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)NC(CC(=O)N2CCN(C(=O)C3CCC3)CCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c24-18(13-17-15-7-1-2-8-16(15)19(25)21-17)22-9-4-10-23(12-11-22)20(26)14-5-3-6-14/h1-2,7-8,14,17H,3-6,9-13H2,(H,21,25)
• InChIKey: TVHXCUXPNFQCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.245001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5723001
• LogD (pH = 7.4): 0.5723006
• Log P: 0.5723007
• 摩尔折射率: 97.8444 cm^3
• 极化性: 37.349125 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.46
• LOG S: -2.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3