2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide

• ChemBase编号: 478865
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(C)C)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CC(CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C26H30N2O3/c1-18(2)17-27(3)23(29)15-26(16-24(30)28(25(26)31)22-13-14-22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3
• InChIKey: JZOHXJTXZIFPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-isobutyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.578112
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5848384
• LogD (pH = 7.4): 3.5848386
• Log P: 3.5848386
• 摩尔折射率: 120.3222 cm^3
• 极化性: 48.095726 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.82
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6