2-(4-methanesulfonylphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 560273
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CCC3(OCCC3)CC2)cc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H23NO4S/c1-23(20,21)15-5-3-14(4-6-15)13-16(19)18-10-8-17(9-11-18)7-2-12-22-17/h3-6H,2,7-13H2,1H3
• InChIKey: CIINGCXBSMPPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-{[4-(methylsulfonyl)phenyl]acetyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3824644
• LogD (pH = 7.4): 0.38246444
• Log P: 0.38246444
• 摩尔折射率: 88.8909 cm^3
• 极化性: 35.18671 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -1.95
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3