(2S,4R)-4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 851258
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@H]3NC[C@@H](C3)O)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)12-4-1-5-14(7-12)27-17-11(3-2-6-22-17)9-24-16(26)15-8-13(25)10-23-15/h1-7,13,15,23,25H,8-10H2,(H,24,26)/t13-,15+/m1/s1
• InChIKey: IQMSVLSPMGRGAD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.0848 cm^3
• 极化性: 34.579105 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.207498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4374567
• LogD (pH = 7.4): -0.059292257
• Log P: 1.6512883

Provided by Chembridge

• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.78