(3S)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol

• ChemBase编号: 447485
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: n1c(noc1c1cnc(N2C[C@H](CC2)O)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c19-18(20,21)13-3-1-2-11(8-13)16-23-17(27-24-16)12-4-5-15(22-9-12)25-7-6-14(26)10-25/h1-5,8-9,14,26H,6-7,10H2/t14-/m0/s1
• InChIKey: UCEDFDDDQSAJPZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• 别名: (3S)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-pyridinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8624227
• LogD (pH = 7.4): 3.9408479
• Log P: 3.94195
• 摩尔折射率: 114.6046 cm^3
• 极化性: 34.577446 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.91
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3