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

• ChemBase编号: 381561
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c19-14-4-1-12(2-5-14)9-16-21-18(25-22-16)13-3-6-17(20-10-13)23-8-7-15(24)11-23/h1-6,10,15,24H,7-9,11H2/t15-/m0/s1
• InChIKey: MABXFHBYTJTQGW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• 别名: (3S)-1-{5-[3-(4-fluorobenzyl)-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): 3.0934215
• LogD (pH = 7.4): 3.172266
• Log P: 3.1733747
• 摩尔折射率: 102.7825 cm^3
• 极化性: 34.259613 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: 2.12
• LOG S: -4.96
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4