2-[(4-chlorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

• ChemBase编号: 709305
• 分子式: C17H24ClN3O3S
• 平均质量: 385.90876
• 单一同位素质量: 385.12269032
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H24ClN3O3S/c1-19(2)25(23,24)21-9-7-17(8-10-21)11-16(22)20(13-17)12-14-3-5-15(18)6-4-14/h3-6H,7-13H2,1-2H3
• InChIKey: JQRBOLSBAHCUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• 别名: 2-(4-chlorobenzyl)-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6718913
• LogD (pH = 7.4): 0.6718928
• Log P: 0.6718928
• 摩尔折射率: 98.4069 cm^3
• 极化性: 39.08678 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: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.68
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2