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

• ChemBase编号: 443827
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nccs1)C)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3S/c1-18(25-28-14-15-34-25)29(2)23(31)16-27(17-24(32)30(26(27)33)22-12-13-22)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,14-15,18,22H,12-13,16-17H2,1-2H3
• InChIKey: KSYIFCXDYZJYNL-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-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.578098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3655646
• LogD (pH = 7.4): 3.3657298
• Log P: 3.365732
• 摩尔折射率: 130.2199 cm^3
• 极化性: 51.763775 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.92
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7