4-(2,5-dimethylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 586104
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-15-5-6-16(2)17(13-15)26(24,25)22-12-11-21(4)19(14-22)8-7-18(23)20(3)10-9-19/h5-6,13H,7-12,14H2,1-4H3
• InChIKey: DKIYPSWAJNLZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,5-dimethylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,5-dimethylphenyl)sulfonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08160407
• LogD (pH = 7.4): 1.2743702
• Log P: 1.4166285
• 摩尔折射率: 103.7526 cm^3
• 极化性: 40.676006 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1