1-butyl-4-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

• ChemBase编号: 850416
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1Cc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1Cc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-2-3-13-25-14-15-27(24(30)23(25)29)21(18-9-5-4-6-10-18)22(28)26-16-19-11-7-8-12-20(19)17-26/h4-12,21H,2-3,13-17H2,1H3
• InChIKey: PTDTWWFKFPLHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6999643
• LogD (pH = 7.4): 2.6999643
• Log P: 2.6999643
• 摩尔折射率: 114.7997 cm^3
• 极化性: 44.178104 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -5.3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6