2-[4-(difluoromethoxy)benzenesulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 760175
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C)F
• InChI: InChI=1S/C16H20F2N2O4S/c1-19-9-2-7-16(14(19)21)8-10-20(11-16)25(22,23)13-5-3-12(4-6-13)24-15(17)18/h3-6,15H,2,7-11H2,1H3
• InChIKey: WWLKZANTBRUUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(difluoromethoxy)benzenesulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(difluoromethoxy)benzenesulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[4-(difluoromethoxy)phenyl]sulfonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7476245
• LogD (pH = 7.4): 1.7476248
• Log P: 1.7476248
• 摩尔折射率: 87.0943 cm^3
• 极化性: 34.082886 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3