3-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 513144
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H27N3O3S/c1-13-15(14(2)22-17-13)23(20,21)19-11-7-16(8-12-19)5-4-9-18(3)10-6-16/h4-12H2,1-3H3
• InChIKey: RSRQKLLGSUKBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-ylsulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 3-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6234224
• LogD (pH = 7.4): -1.8203949
• Log P: 0.84721035
• 摩尔折射率: 91.4841 cm^3
• 极化性: 35.487858 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.15
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 1