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

• ChemBase编号: 397323
• 分子式: C27H26N2O3S
• 平均质量: 458.57194
• 单一同位素质量: 458.1664137
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cscc1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1cscc1)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H26N2O3S/c1-28(17-19-13-14-33-18-19)24(30)15-27(16-25(31)29(26(27)32)23-11-12-23)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,13-14,18,23H,11-12,15-17H2,1H3
• InChIKey: IGXTZLUXDKAKCF-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-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8454504
• LogD (pH = 7.4): 3.8454504
• Log P: 3.8454504
• 摩尔折射率: 128.2964 cm^3
• 极化性: 50.79753 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: 4.01
• LOG S: -6.15
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7