4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 692231
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H28N4O4S/c1-5-20-9-8-17(7-6-15(20)22)12-21(11-10-19(17)4)26(23,24)16-13(2)18-25-14(16)3/h5-12H2,1-4H3
• InChIKey: JBCVOWZHTBHWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-ylsulfonyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6999359
• LogD (pH = 7.4): -0.62337726
• Log P: -0.5579295
• 摩尔折射率: 99.602 cm^3
• 极化性: 38.592392 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.08
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2