2-methyl-8-[(3-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 561992
• 分子式: C14H22N2O2S2
• 平均质量: 314.46668
• 单一同位素质量: 314.11226995
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C14H22N2O2S2/c1-12-3-10-19-13(12)20(17,18)16-8-5-14(6-9-16)4-7-15(2)11-14/h3,10H,4-9,11H2,1-2H3
• InChIKey: DNNGWMSWJCOISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(3-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-(3-methylthiophen-2-ylsulfonyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[(3-methyl-2-thienyl)sulfonyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2006358
• LogD (pH = 7.4): 0.4792149
• Log P: 1.8783629
• 摩尔折射率: 82.2518 cm^3
• 极化性: 32.70856 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1