2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(furan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 361688
• 分子式: C22H21F3N2O4
• 平均质量: 434.4083496
• 单一同位素质量: 434.14534182
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1occc1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1ccco1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N2O4/c1-26(13-17-6-3-9-31-17)18(28)11-21(12-19(29)27(20(21)30)16-7-8-16)14-4-2-5-15(10-14)22(23,24)25/h2-6,9-10,16H,7-8,11-13H2,1H3
• InChIKey: MYNGWZGQLUJBRE-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-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(furan-2-ylmethyl)-N-methylacetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-(2-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.577637
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.355878
• LogD (pH = 7.4): 2.3558784
• Log P: 2.3558784
• 摩尔折射率: 104.419 cm^3
• 极化性: 39.272915 Å^3
• 极化表面积: 70.83 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: 2.54
• LOG S: -5.32
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6