4-(2,4-difluorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 526110
• 分子式: C16H21F2N3O3S
• 平均质量: 373.4180464
• 单一同位素质量: 373.12716899
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C16H21F2N3O3S/c1-20-8-9-21(11-16(20)5-4-15(22)19-7-6-16)25(23,24)14-3-2-12(17)10-13(14)18/h2-3,10H,4-9,11H2,1H3,(H,19,22)
• InChIKey: DDLYUHMXSOZBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,4-difluorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,4-difluorophenyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.122116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99289846
• LogD (pH = 7.4): 0.32423547
• Log P: 0.45151344
• 摩尔折射率: 89.2063 cm^3
• 极化性: 34.8056 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1