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

• ChemBase编号: 425735
• 分子式: C23H24F3N3O3S
• 平均质量: 479.5151696
• 单一同位素质量: 479.1490473
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nc(cs1)C)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O3S/c1-13-12-33-20(27-13)14(2)28(3)18(30)10-22(11-19(31)29(21(22)32)17-7-8-17)15-5-4-6-16(9-15)23(24,25)26/h4-6,9,12,14,17H,7-8,10-11H2,1-3H3
• InChIKey: VIUCTJQIIUMTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.577631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7275987
• LogD (pH = 7.4): 2.7277236
• Log P: 2.7277253
• 摩尔折射率: 115.6489 cm^3
• 极化性: 43.788113 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: 2.52
• LOG S: -6.23
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6