4-(3-chlorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 512951
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1cc(Cl)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C16H22ClN3O3S/c1-19-9-10-20(12-16(19)6-5-15(21)18-8-7-16)24(22,23)14-4-2-3-13(17)11-14/h2-4,11H,5-10,12H2,1H3,(H,18,21)
• InChIKey: DZCLTMXTWKWRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-chlorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-chlorophenyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• LogD (pH = 5.5): -0.78371733
• LogD (pH = 7.4): 0.61091965
• Log P: 0.77015424
• 摩尔折射率: 93.5783 cm^3
• 极化性: 37.22614 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.299687
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1