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

• ChemBase编号: 424900
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1Cc2c(CC1)cccc2)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCc2c(C1)cccc2)c1ccccc1Cl)C
• InChI: InChI=1S/C25H28ClN3O3/c1-27(2)13-14-29-23(31)16-25(24(29)32,20-9-5-6-10-21(20)26)15-22(30)28-12-11-18-7-3-4-8-19(18)17-28/h3-10H,11-17H2,1-2H3
• InChIKey: KJHBQMAUVMRGGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.548916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28057787
• LogD (pH = 7.4): 1.4662782
• Log P: 2.6147964
• 摩尔折射率: 124.9767 cm^3
• 极化性: 48.287193 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.81
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5