8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 451678
• 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)N1CCC2(OCCC2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C12H19N3O3S/c1-14-9-11(13-10-14)19(16,17)15-6-4-12(5-7-15)3-2-8-18-12/h9-10H,2-8H2,1H3
• InChIKey: VCAOOYZGIKXXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(1-methylimidazol-4-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-8-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): 0.016305057
• LogD (pH = 7.4): 0.017035248
• Log P: 0.017044567
• 摩尔折射率: 72.0804 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: -0.3
• LOG S: -1.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1