(2R,4R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 661775
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: C(=O)(N[C@@H](c1ccc(cc1)F)C)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: C[C@H](c1ccc(cc1)F)NC(=O)[C@@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C13H17FN2O2/c1-8(9-2-4-10(14)5-3-9)16-13(18)12-6-11(17)7-15-12/h2-5,8,11-12,15,17H,6-7H2,1H3,(H,16,18)/t8-,11-,12-/m1/s1
• InChIKey: JAMDUDNJRKLGSL-GGZOMVNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 13.374518
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.633098
• LogD (pH = 7.4): -1.2550184
• Log P: 0.45564452
• 摩尔折射率: 65.3489 cm^3
• 极化性: 25.532568 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3