4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 525782
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: N1(C(=O)CC(C1)NCc1nc2c([nH]1)cccc2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)15-6-2-1-5-13(15)11-27-12-14(9-19(27)28)24-10-18-25-16-7-3-4-8-17(16)26-18/h1-8,14,24H,9-12H2,(H,25,26)
• InChIKey: WTIPUIASCUUBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(1H-benzimidazol-2-ylmethyl)amino]-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.485308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0522044
• LogD (pH = 7.4): 2.52824
• Log P: 2.7369885
• 摩尔折射率: 98.2306 cm^3
• 极化性: 38.24548 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -3.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5