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

• ChemBase编号: 660660
• 分子式: C27H26F3N3O2
• 平均质量: 481.5094496
• 单一同位素质量: 481.19771175
• SMILES: C(C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H26F3N3O2/c28-27(29,30)25(22-7-4-16-31-18-22)32-23(34)12-14-26(15-13-24(35)33-26)17-19-8-10-21(11-9-19)20-5-2-1-3-6-20/h1-11,16,18,25H,12-15,17H2,(H,32,34)(H,33,35)
• InChIKey: LJVXESWWFSILGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.58725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9452443
• LogD (pH = 7.4): 4.0030046
• Log P: 4.006341
• 摩尔折射率: 126.1554 cm^3
• 极化性: 49.16087 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.11
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8