(2R,4R)-N-[2-(4-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 584001
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: N1[C@@H](C(=O)NCCc2ccc(F)cc2)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C13H17FN2O2/c14-10-3-1-9(2-4-10)5-6-15-13(18)12-7-11(17)8-16-12/h1-4,11-12,16-17H,5-8H2,(H,15,18)/t11-,12-/m1/s1
• InChIKey: HTSFXVSWVVLVBT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[2-(4-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[2-(4-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.433228
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7612846
• LogD (pH = 7.4): -1.383793
• Log P: 0.3277307
• 摩尔折射率: 65.6851 cm^3
• 极化性: 25.53494 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4