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

• ChemBase编号: 634905
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: C(Oc1cc(CNC(=O)[C@@H]2NC[C@@H](C2)O)ccc1)(F)(F)F
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3/c14-13(15,16)21-10-3-1-2-8(4-10)6-18-12(20)11-5-9(19)7-17-11/h1-4,9,11,17,19H,5-7H2,(H,18,20)/t9-,11-/m1/s1
• InChIKey: IFEGOTLJSYDQGV-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7612611
• LogD (pH = 7.4): -0.38325316
• Log P: 1.3274791
• 摩尔折射率: 63.784 cm^3
• 极化性: 25.958902 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 0.19
• LOG S: -2.89
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5