2-(4-ethylbenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 313253
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H24N2O3S/c1-3-14-5-7-15(8-6-14)23(21,22)19-12-10-17(13-19)9-4-11-18(2)16(17)20/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: DWEUIIDJUHPHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylbenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-ethylbenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-ethylphenyl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9365276
• LogD (pH = 7.4): 1.9365278
• Log P: 1.9365278
• 摩尔折射率: 90.2644 cm^3
• 极化性: 35.54624 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.89
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2