4-{6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase编号: 316777
• 分子式: C20H23N7O3S
• 平均质量: 441.50672
• 单一同位素质量: 441.15830863
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3cc4c(OCO4)cc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N7O3S/c1-2-15-16(29-13-28-15)11-14(1)12-25-3-5-26(6-4-25)19-20(27-7-9-31-10-8-27)22-18-17(21-19)23-30-24-18/h1-2,11H,3-10,12-13H2
• InChIKey: IWRLNSGYIVSLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.109555
• LogD (pH = 7.4): 2.3855884
• Log P: 2.4989204
• 摩尔折射率: 122.2405 cm^3
• 极化性: 43.980427 Å^3
• 极化表面积: 92.88 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: 8
• 质子供体: 0
• Log P: 3.9
• LOG S: -1.91
• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 4