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

• ChemBase编号: 578209
• 分子式: C24H29F3N2O4
• 平均质量: 466.4932696
• 单一同位素质量: 466.20794208
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCC1OCCCC1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O4/c1-28(11-10-19-7-2-3-12-33-19)20(30)14-23(15-21(31)29(22(23)32)18-8-9-18)16-5-4-6-17(13-16)24(25,26)27/h4-6,13,18-19H,2-3,7-12,14-15H2,1H3
• InChIKey: FHLGHMIXKXJZSB-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-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.577644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4942758
• LogD (pH = 7.4): 2.4942758
• Log P: 2.4942758
• 摩尔折射率: 115.1366 cm^3
• 极化性: 43.772934 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -6.06
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7