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

• ChemBase编号: 422190
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H24N4O4S/c1-11-14(12(2)23-17-11)24(21,22)19-9-8-18(3)15(10-19)5-4-13(20)16-7-6-15/h4-10H2,1-3H3,(H,16,20)
• InChIKey: JFEDBOVIOZLZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.627008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4251633
• LogD (pH = 7.4): -1.2291579
• Log P: -1.1384135
• 摩尔折射率: 89.9567 cm^3
• 极化性: 34.93773 Å^3
• 极化表面积: 95.75 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.84
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 1