3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 365124
• 分子式: C21H21ClF3N3O2
• 平均质量: 439.8585496
• 单一同位素质量: 439.12743927
• SMILES: C(C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClF3N3O2/c22-16-5-3-14(4-6-16)12-20(10-8-18(30)28-20)9-7-17(29)27-19(21(23,24)25)15-2-1-11-26-13-15/h1-6,11,13,19H,7-10,12H2,(H,27,29)(H,28,30)
• InChIKey: WCPGRGAYIDGLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.915894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9019308
• LogD (pH = 7.4): 2.9507594
• Log P: 2.9631603
• 摩尔折射率: 105.824 cm^3
• 极化性: 40.30499 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.06
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7