3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 468889
• 分子式: C14H17F3N2O4S
• 平均质量: 366.3559896
• 单一同位素质量: 366.08611269
• SMILES: S(=O)(=O)(N1[C@@H](CO)CCC1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: OC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S/c15-14(16,17)9-18-13(21)10-3-1-5-12(7-10)24(22,23)19-6-2-4-11(19)8-20/h1,3,5,7,11,20H,2,4,6,8-9H2,(H,18,21)/t11-/m1/s1
• InChIKey: NYHZYVQAALUHGM-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.8579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83150375
• LogD (pH = 7.4): 0.8315037
• Log P: 0.83150387
• 摩尔折射率: 80.938 cm^3
• 极化性: 30.781988 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5