2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 404839
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)CC1OCCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H34N2O4/c1-21-8-5-6-12-25(21)29(17-27(33)31(28(29)34)19-22-9-3-2-4-10-22)16-26(32)30(18-23-13-14-23)20-24-11-7-15-35-24/h2-6,8-10,12,23-24H,7,11,13-20H2,1H3
• InChIKey: PHELPROGGBPLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.664806
• LogD (pH = 7.4): 3.6648064
• Log P: 3.6648064
• 摩尔折射率: 134.0811 cm^3
• 极化性: 52.14295 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.66
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9