2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 336498
• 分子式: C26H29ClN2O4
• 平均质量: 468.97246
• 单一同位素质量: 468.1815851
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC(c1ccccc1)O)C)c1c(Cl)cccc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H29ClN2O4/c1-28(17-22(30)18-9-3-2-4-10-18)23(31)15-26(20-13-7-8-14-21(20)27)16-24(32)29(25(26)33)19-11-5-6-12-19/h2-4,7-10,13-14,19,22,30H,5-6,11-12,15-17H2,1H3
• InChIKey: SBZGDHURXUFTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.093162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.28063
• LogD (pH = 7.4): 3.28063
• Log P: 3.28063
• 摩尔折射率: 126.0237 cm^3
• 极化性: 49.233593 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.0
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7