7-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 612506
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1CC2(CNCC2)CCC1)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)S(=O)(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H22N4O3S/c1-13-19-16(20-24-13)14-4-2-5-15(10-14)25(22,23)21-9-3-6-17(12-21)7-8-18-11-17/h2,4-5,10,18H,3,6-9,11-12H2,1H3
• InChIKey: WYLCKUWNEHOUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7009059
• LogD (pH = 7.4): -1.5135751
• Log P: 1.6651963
• 摩尔折射率: 105.9641 cm^3
• 极化性: 37.577824 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 2.25
• LOG S: -2.76
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 2