N'1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 434613
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: C1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)(CC1)C(=O)N
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)12-4-2-1-3-10(12)8-23-9-11(7-13(23)24)22-15(26)16(5-6-16)14(21)25/h1-4,11H,5-9H2,(H2,21,25)(H,22,26)
• InChIKey: DWPMFJSEBXNUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.571144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7599175
• LogD (pH = 7.4): 0.75991726
• Log P: 0.75991756
• 摩尔折射率: 85.4893 cm^3
• 极化性: 32.181625 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.96
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5