3-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 645822
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H22N4O3S/c19-22(20)9-4-12(10-22)17-5-7-18(8-6-17)14-16-15-13(21-14)11-2-1-3-11/h11-12H,1-10H2
• InChIKey: YDJNVQOSABYERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4547838
• LogD (pH = 7.4): -0.28111908
• Log P: -0.27838778
• 摩尔折射率: 83.9275 cm^3
• 极化性: 32.20869 Å^3
• 极化表面积: 79.54 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: -0.97
• LOG S: -0.58
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3