3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(2-chlorophenyl)-1-cyclopentylpyrrolidine-2,5-dione

• ChemBase编号: 507665
• 分子式: C26H33ClN2O3
• 平均质量: 457.00482
• 单一同位素质量: 456.21797061
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C[C@H]2[C@H](CC1)CCCC2)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C26H33ClN2O3/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/h5-6,11-12,18-20H,1-4,7-10,13-17H2/t18-,19-,26?/m0/s1
• InChIKey: GDRWBBOZEKYLJB-OCOBAGFRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(2-chlorophenyl)-1-cyclopentylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl}-3-(2-chlorophenyl)-1-cyclopentylpyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.114261
• LogD (pH = 7.4): 4.1142616
• Log P: 4.1142616
• 摩尔折射率: 124.0106 cm^3
• 极化性: 48.61278 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: 4.9
• LOG S: -6.27
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4