(2R,4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 509826
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(c1cc(CCNC(=O)[C@@H]2NC[C@@H](C2)O)ccc1)(F)(F)F
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)10-3-1-2-9(6-10)4-5-18-13(21)12-7-11(20)8-19-12/h1-3,6,11-12,19-20H,4-5,7-8H2,(H,18,21)/t11-,12-/m1/s1
• InChIKey: MUJAGNODQZBUGI-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 13.695675
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0261316
• LogD (pH = 7.4): -0.6486307
• Log P: 1.0628772
• 摩尔折射率: 71.4424 cm^3
• 极化性: 26.992926 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 0.14
• LOG S: -2.83
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5