N-benzyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 335405
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1ccccc1)CCO)c1cc(OC)ccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O5/c1-34-23-13-7-10-21(16-23)27(18-25(32)29(26(27)33)22-11-5-6-12-22)17-24(31)28(14-15-30)19-20-8-3-2-4-9-20/h2-4,7-10,13,16,22,30H,5-6,11-12,14-15,17-19H2,1H3
• InChIKey: VVYSJFQFNTUMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-benzyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• 别名: N-benzyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4591472
• LogD (pH = 7.4): 2.4591472
• Log P: 2.4591472
• 摩尔折射率: 128.0119 cm^3
• 极化性: 49.876938 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.83
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8