[(2S)-1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol

• ChemBase编号: 593376
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1c1cnc(N2[C@H](CO)CCC2)cc1)c1c(C)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-5-2-3-7-16(13)18-21-19(25-22-18)14-8-9-17(20-11-14)23-10-4-6-15(23)12-24/h2-3,5,7-9,11,15,24H,4,6,10,12H2,1H3/t15-/m0/s1
• InChIKey: AUPYAXXMRGVLJI-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9643939
• LogD (pH = 7.4): 4.0379496
• Log P: 4.0389767
• 摩尔折射率: 118.3167 cm^3
• 极化性: 37.096874 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: 3.05
• LOG S: -4.89
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4