7-[(3,4-difluorophenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 490613
• 分子式: C16H20F2N2O3S
• 平均质量: 358.4034064
• 单一同位素质量: 358.11626995
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CC1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)S(=O)(=O)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O3S/c1-24(22,23)20-8-6-16(11-20)5-2-7-19(15(16)21)10-12-3-4-13(17)14(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: LPPUYHJFZCSPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(methylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8738885
• LogD (pH = 7.4): 0.8738887
• Log P: 0.8738887
• 摩尔折射率: 85.5186 cm^3
• 极化性: 33.308247 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.71
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2