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

• ChemBase编号: 456869
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1c(noc1CN1[C@H](CO)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)11-5-3-10(4-6-11)14-19-13(23-20-14)8-21-7-1-2-12(21)9-22/h3-6,12,22H,1-2,7-9H2/t12-/m0/s1
• InChIKey: FVVPYBGALMZFRU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88203347
• LogD (pH = 7.4): 2.519768
• Log P: 2.8695054
• 摩尔折射率: 89.4321 cm^3
• 极化性: 29.321867 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.96
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4