9-(3-chlorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 588588
• 分子式: C15H20ClN3O3S
• 平均质量: 357.8556
• 单一同位素质量: 357.0913902
• SMILES: S(=O)(=O)(N1CCC2(C(=O)NCCN2C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C15H20ClN3O3S/c1-18-10-7-17-14(20)15(18)5-8-19(9-6-15)23(21,22)13-4-2-3-12(16)11-13/h2-4,11H,5-10H2,1H3,(H,17,20)
• InChIKey: WDFBEDOOHNMPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chlorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(3-chlorobenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3-chlorophenyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.804381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08266777
• LogD (pH = 7.4): 0.59606045
• Log P: 0.6088185
• 摩尔折射率: 89.1395 cm^3
• 极化性: 35.395775 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1