9-(5-fluoro-2-methylbenzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657018
• 分子式: C17H23FN2O3S
• 平均质量: 354.4395232
• 单一同位素质量: 354.14134183
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)C)C
• InChI: InChI=1S/C17H23FN2O3S/c1-13-3-4-14(18)11-15(13)24(22,23)20-9-7-17(8-10-20)6-5-16(21)19(2)12-17/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: NEKJMDNLUOJDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-fluoro-2-methylbenzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-fluoro-2-methylbenzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-fluoro-2-methylphenyl)sulfonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5672953
• LogD (pH = 7.4): 1.5672954
• Log P: 1.5672954
• 摩尔折射率: 90.429 cm^3
• 极化性: 35.26598 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1