4-(5-fluoro-2-methylbenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 342559
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1cc(ccc1C)F
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C17H24FN3O3S/c1-13-3-4-14(18)11-15(13)25(23,24)21-10-9-20(2)17(12-21)6-5-16(22)19-8-7-17/h3-4,11H,5-10,12H2,1-2H3,(H,19,22)
• InChIKey: CTILJDRDYBKTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylbenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-fluoro-2-methylbenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-fluoro-2-methylphenyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.401973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7255474
• LogD (pH = 7.4): 0.6649334
• Log P: 0.8222329
• 摩尔折射率: 94.0311 cm^3
• 极化性: 36.795326 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: 1.77
• LOG S: -3.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1