3-cyclopropyl-5-[(2S)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 627441
• 分子式: C14H16N4O2S2
• 平均质量: 336.43244
• 单一同位素质量: 336.07146777
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C3CC3)CCC2)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C14H16N4O2S2/c1-21-14-15-9(7-22-14)13(19)18-6-2-3-10(18)12-16-11(17-20-12)8-4-5-8/h7-8,10H,2-6H2,1H3/t10-/m0/s1
• InChIKey: HNUMUJQVZHMCSP-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2S)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-[(2S)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-((2S)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0283844
• LogD (pH = 7.4): 3.0283847
• Log P: 3.0283847
• 摩尔折射率: 85.864 cm^3
• 极化性: 32.054348 Å^3
• 极化表面积: 72.12 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: 0
• Log P: -0.46
• LOG S: -2.57
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4