2-methyl-8-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 847318
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CCC2(CN(CC2)C)CC1)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)S(=O)(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C18H24N4O3S/c1-14-19-17(20-25-14)15-4-3-5-16(12-15)26(23,24)22-10-7-18(8-11-22)6-9-21(2)13-18/h3-5,12H,6-11,13H2,1-2H3
• InChIKey: LMQDZUZUHPWLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1995673
• LogD (pH = 7.4): 0.5271548
• Log P: 1.9272124
• 摩尔折射率: 111.4128 cm^3
• 极化性: 39.413723 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.4
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2