4-{6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase编号: 509101
• 分子式: C15H17N7OS2
• 平均质量: 375.47178
• 单一同位素质量: 375.0936002
• SMILES: c1(nc2c(nc1N1CCSCC1)non2)N1C(c2nccs2)CCC1
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCCC1c1nccs1
• InChI: InChI=1S/C15H17N7OS2/c1-2-10(15-16-3-7-25-15)22(4-1)14-13(21-5-8-24-9-6-21)17-11-12(18-14)20-23-19-11/h3,7,10H,1-2,4-6,8-9H2
• InChIKey: ZQSWXTANIOKKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3781152
• LogD (pH = 7.4): 2.3782783
• Log P: 2.3782804
• 摩尔折射率: 102.2452 cm^3
• 极化性: 35.97373 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.87
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3