1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 541188
• 分子式: C28H27N3O3S
• 平均质量: 485.59728
• 单一同位素质量: 485.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CCCC1c1nccs1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H27N3O3S/c32-24(30-15-4-7-23(30)26-29-14-16-35-26)17-28(18-25(33)31(27(28)34)22-12-13-22)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h1-3,5-6,8-11,14,16,22-23H,4,7,12-13,15,17-18H2
• InChIKey: WYDYVTLUHDSDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578093
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4145565
• LogD (pH = 7.4): 3.4147193
• Log P: 3.4147215
• 摩尔折射率: 133.0123 cm^3
• 极化性: 52.87678 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.72
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6