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

• ChemBase编号: 835844
• 分子式: C27H29ClN2O3
• 平均质量: 464.98376
• 单一同位素质量: 464.18667048
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1Cc2c(CC1)c(Cl)ccc2)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C27H29ClN2O3/c1-18-7-2-5-11-22(18)27(16-25(32)30(26(27)33)20-9-3-4-10-20)15-24(31)29-14-13-21-19(17-29)8-6-12-23(21)28/h2,5-8,11-12,20H,3-4,9-10,13-17H2,1H3
• InChIKey: SDHGHJHKESKHAS-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]-1-cyclopentyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-cyclopentyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1-cyclopentyl-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.569586
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.464275
• LogD (pH = 7.4): 4.464275
• Log P: 4.464275
• 摩尔折射率: 128.412 cm^3
• 极化性: 49.635044 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: 4.58
• LOG S: -6.74
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4