2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 547735
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N(CC(c1ccccc1)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(CC(c2ccccc2)O)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H32N2O5/c1-28(18-23(30)19-8-4-3-5-9-19)24(31)16-27(20-12-14-22(34-2)15-13-20)17-25(32)29(26(27)33)21-10-6-7-11-21/h3-5,8-9,12-15,21,23,30H,6-7,10-11,16-18H2,1-2H3
• InChIKey: OFVJMBURDAFPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.093163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5189142
• LogD (pH = 7.4): 2.5189142
• Log P: 2.5189142
• 摩尔折射率: 127.6821 cm^3
• 极化性: 49.874622 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.54
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7