(2S,4R)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 410687
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c1(c(CNC(=O)[C@H]2NC[C@@H](C2)O)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O3/c18-11-3-4-15(13(19)6-11)25-17-10(2-1-5-20-17)8-22-16(24)14-7-12(23)9-21-14/h1-6,12,14,21,23H,7-9H2,(H,22,24)/t12-,14+/m1/s1
• InChIKey: KREMHTQGMSBKFP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-L-prolinamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.029932
• LogD (pH = 7.4): -0.65184003
• Log P: 1.0588437
• 摩尔折射率: 85.5439 cm^3
• 极化性: 32.88713 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.318019
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: -0.25
• LOG S: -2.84
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5