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

• ChemBase编号: 484500
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c17-16(18,19)12-4-1-3-11(7-12)8-14-20-15(24-21-14)9-22-6-2-5-13(22)10-23/h1,3-4,7,13,23H,2,5-6,8-10H2/t13-/m0/s1
• InChIKey: AYUZBFORNAKNMI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({3-[3-(trifluoromethyl)benzyl]-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): 1.3153275
• LogD (pH = 7.4): 2.6848311
• Log P: 2.8322833
• 摩尔折射率: 83.3673 cm^3
• 极化性: 30.434855 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.04
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5