N1-[4-chloro-2-(trifluoromethyl)phenyl]-N3-ethylpyrrolidine-1,3-dicarboxamide

• ChemBase编号: 385006
• 分子式: C15H17ClF3N3O2
• 平均质量: 363.7625896
• 单一同位素质量: 363.09613914
• SMILES: c1(C(F)(F)F)c(NC(=O)N2CC(C(=O)NCC)CC2)ccc(c1)Cl
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C15H17ClF3N3O2/c1-2-20-13(23)9-5-6-22(8-9)14(24)21-12-4-3-10(16)7-11(12)15(17,18)19/h3-4,7,9H,2,5-6,8H2,1H3,(H,20,23)(H,21,24)
• InChIKey: YLHXKAVSSDZYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[4-chloro-2-(trifluoromethyl)phenyl]-N3-ethylpyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N1-[4-chloro-2-(trifluoromethyl)phenyl]-N3-ethylpyrrolidine-1,3-dicarboxamide
• 别名: N~1~-[4-chloro-2-(trifluoromethyl)phenyl]-N~3~-ethylpyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.119541
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3646467
• LogD (pH = 7.4): 2.364639
• Log P: 2.3646467
• 摩尔折射率: 85.264 cm^3
• 极化性: 31.051168 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4