7-[(2,3-difluorophenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

• ChemBase编号: 637986
• 分子式: C17H23F2N3O3S
• 平均质量: 387.4446264
• 单一同位素质量: 387.14281905
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CC1)N(C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)S(=O)(=O)N(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H23F2N3O3S/c1-20(2)26(24,25)22-10-8-17(12-22)7-4-9-21(16(17)23)11-13-5-3-6-14(18)15(13)19/h3,5-6H,4,7-12H2,1-2H3
• InChIKey: JWPWJKLERSFSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• 别名: 7-(2,3-difluorobenzyl)-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8651849
• LogD (pH = 7.4): 0.86518633
• Log P: 0.8651864
• 摩尔折射率: 94.0867 cm^3
• 极化性: 36.655922 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.56
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2