3-(2-chlorophenyl)-1-cyclopentyl-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 544977
• 分子式: C26H27ClN2O3
• 平均质量: 450.95718
• 单一同位素质量: 450.17102041
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1Cc2c(CC1)cccc2)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C26H27ClN2O3/c27-22-12-6-5-11-21(22)26(16-24(31)29(25(26)32)20-9-3-4-10-20)15-23(30)28-14-13-18-7-1-2-8-19(18)17-28/h1-2,5-8,11-12,20H,3-4,9-10,13-17H2
• InChIKey: ZIHYNNGUEJYIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.53019
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9508536
• LogD (pH = 7.4): 3.9508536
• Log P: 3.9508536
• 摩尔折射率: 123.3708 cm^3
• 极化性: 47.873226 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -6.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4