(2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 473329
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(noc1c1cnc(N[C@@H](CCSC)CO)cc1)C1CC1
• Canonical SMILES: CSCC[C@H](Nc1ccc(cn1)c1onc(n1)C1CC1)CO
• InChI: InChI=1S/C15H20N4O2S/c1-22-7-6-12(9-20)17-13-5-4-11(8-16-13)15-18-14(19-21-15)10-2-3-10/h4-5,8,10,12,20H,2-3,6-7,9H2,1H3,(H,16,17)/t12-/m0/s1
• InChIKey: ZABXHVGDVFSOEL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-4-(methylthio)-1-butanol

理论计算性质

JChem

• Acid pKa: 15.103375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2435675
• LogD (pH = 7.4): 2.3533006
• Log P: 2.3549056
• 摩尔折射率: 99.9495 cm^3
• 极化性: 33.577114 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.49
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7