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

• ChemBase编号: 442564
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3S/c1-19-10-11-20(12-16(19)7-6-15(21)18-9-8-16)24(22,23)14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3,(H,18,21)
• InChIKey: HOPICAIXZDDIOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2596285
• LogD (pH = 7.4): 0.14487155
• Log P: 0.30881152
• 摩尔折射率: 88.9899 cm^3
• 极化性: 35.037895 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: 1.21
• LOG S: -2.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1