9-[(2-chlorophenyl)methanesulfonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 673253
• 分子式: C17H26ClN3O2S
• 平均质量: 371.92524
• 单一同位素质量: 371.14342577
• SMILES: S(=O)(=O)(N1CCC2(N(CCN(C2)C)C)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)S(=O)(=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H26ClN3O2S/c1-19-11-12-20(2)17(14-19)7-9-21(10-8-17)24(22,23)13-15-5-3-4-6-16(15)18/h3-6H,7-14H2,1-2H3
• InChIKey: YPOVDTAKPBXHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-chlorophenyl)methanesulfonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(2-chlorophenyl)methanesulfonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(2-chlorobenzyl)sulfonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.520876
• LogD (pH = 7.4): 0.25195438
• Log P: 1.1905041
• 摩尔折射率: 98.7923 cm^3
• 极化性: 39.366215 Å^3
• 极化表面积: 43.86 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: 2.22
• LOG S: -2.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2