3-(3-fluoro-4-methylbenzenesulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 650000
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S(=O)(=O)(N1CCC2(CCN(C(=O)CC2)C)CC1)c1cc(c(cc1)C)F
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H25FN2O3S/c1-14-3-4-15(13-16(14)19)25(23,24)21-11-8-18(9-12-21)6-5-17(22)20(2)10-7-18/h3-4,13H,5-12H2,1-2H3
• InChIKey: WCAIDUOZLZOFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methylbenzenesulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(3-fluoro-4-methylbenzenesulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(3-fluoro-4-methylphenyl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8559564
• LogD (pH = 7.4): 1.8559566
• Log P: 1.8559566
• 摩尔折射率: 95.184 cm^3
• 极化性: 37.095936 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: 2.66
• LOG S: -4.16
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1