3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 487047
• 分子式: C24H24ClFN2O4
• 平均质量: 458.9097632
• 单一同位素质量: 458.14086316
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1Cc2c(CC1)c(Cl)ccc2)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCc2c(C1)cccc2Cl)c1ccccc1F
• InChI: InChI=1S/C24H24ClFN2O4/c1-32-12-11-28-22(30)14-24(23(28)31,18-6-2-3-8-20(18)26)13-21(29)27-10-9-17-16(15-27)5-4-7-19(17)25/h2-8H,9-15H2,1H3
• InChIKey: GIYMPTAPKHHICE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493328
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.691878
• LogD (pH = 7.4): 2.6918783
• Log P: 2.6918783
• 摩尔折射率: 118.2175 cm^3
• 极化性: 45.34524 Å^3
• 极化表面积: 66.92 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: 3.08
• LOG S: -5.06
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5