methyl 3-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]propanoate

• ChemBase编号: 683977
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)OC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O4/c1-26-16(25)7-6-14(23)21-12-8-15(24)22(10-12)9-11-4-2-3-5-13(11)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,23)
• InChIKey: YQBMIMJXZRBMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)carbamoyl]propanoate
• 别名: methyl 4-oxo-4-({5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 13.819386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0101138
• LogD (pH = 7.4): 1.0101137
• Log P: 1.0101138
• 摩尔折射率: 85.7121 cm^3
• 极化性: 32.475258 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.71
• LOG S: -3.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6