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

• ChemBase编号: 376406
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)CCOc1ccccc1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-18-10-5-8-17(16(18)20)9-11-19(14-17)24(21,22)13-12-23-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: SKHZKBLNUUKKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66025025
• LogD (pH = 7.4): 0.6602505
• Log P: 0.6602505
• 摩尔折射率: 91.1492 cm^3
• 极化性: 36.36249 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4