7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 793766
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC2(COCC2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C12H19N3O3S/c1-14-7-11(13-10-14)19(16,17)15-5-2-3-12(8-15)4-6-18-9-12/h7,10H,2-6,8-9H2,1H3
• InChIKey: GKQNAFQQDOEPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-(1-methylimidazol-4-ylsulfonyl)-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20771514
• LogD (pH = 7.4): 0.20844525
• Log P: 0.20845456
• 摩尔折射率: 71.9803 cm^3
• 极化性: 28.23973 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.15
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1