8-(3-fluoro-4-methylbenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 754305
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)C)CC1)c1cc(c(cc1)C)F
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H21FN2O3S/c1-12-3-4-13(9-14(12)17)23(21,22)19-7-5-16(6-8-19)10-15(20)18(2)11-16/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: LDQUVWWYQNLYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoro-4-methylbenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-fluoro-4-methylbenzenesulfonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-fluoro-4-methylphenyl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1227266
• LogD (pH = 7.4): 1.1227267
• Log P: 1.1227267
• 摩尔折射率: 85.828 cm^3
• 极化性: 33.437847 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: 2.39
• LOG S: -3.72
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1