1-cyclopentyl-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 766701
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(C(F)(F)F)cccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)16-8-4-1-5-13(16)9-10-23-18(26)14-11-17(25)24(12-14)15-6-2-3-7-15/h1,4-5,8,14-15H,2-3,6-7,9-12H2,(H,23,26)
• InChIKey: BUAYXBKQYKLOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.172542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6851368
• LogD (pH = 7.4): 2.6851368
• Log P: 2.6851368
• 摩尔折射率: 91.7139 cm^3
• 极化性: 34.477497 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6