N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide

• ChemBase编号: 602631
• 分子式: C14H15F5N2O2
• 平均质量: 338.273116
• 单一同位素质量: 338.10536883
• SMILES: C(Oc1c(C(=O)NC[C@H]2NC[C@H](C2)F)cccc1)(C(F)F)(F)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C14H15F5N2O2/c15-8-5-9(20-6-8)7-21-12(22)10-3-1-2-4-11(10)23-14(18,19)13(16)17/h1-4,8-9,13,20H,5-7H2,(H,21,22)/t8-,9-/m0/s1
• InChIKey: ZKLFYKAERILYPH-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.9408045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.954388
• LogD (pH = 7.4): 0.565369
• Log P: 2.0489206
• 摩尔折射率: 71.1832 cm^3
• 极化性: 26.635523 Å^3
• 极化表面积: 50.36 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: 1.82
• LOG S: -3.22
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5