N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 576637
• 分子式: C13H14F4N2O
• 平均质量: 290.2566728
• 单一同位素质量: 290.10422596
• SMILES: C(c1c(C(=O)NC[C@H]2NC[C@H](C2)F)cccc1)(F)(F)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F4N2O/c14-8-5-9(18-6-8)7-19-12(20)10-3-1-2-4-11(10)13(15,16)17/h1-4,8-9,18H,5-7H2,(H,19,20)/t8-,9-/m0/s1
• InChIKey: DPFZCCABEKQDKP-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153346
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.233343
• LogD (pH = 7.4): 0.2864138
• Log P: 1.7699659
• 摩尔折射率: 65.5682 cm^3
• 极化性: 24.151552 Å^3
• 极化表面积: 41.13 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: 1.71
• LOG S: -2.78
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4