N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 492671
• 分子式: C12H26N2O2S
• 平均质量: 262.41204
• 单一同位素质量: 262.17149908
• SMILES: S(=O)(=O)(N(CCNC1CC(CCC1)(C)C)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC1CCCC(C1)(C)C
• InChI: InChI=1S/C12H26N2O2S/c1-12(2)7-5-6-11(10-12)13-8-9-14(3)17(4,15)16/h11,13H,5-10H2,1-4H3
• InChIKey: HIJBVWJQEDNTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2477305
• LogD (pH = 7.4): -1.202704
• Log P: 0.93403596
• 摩尔折射率: 70.6226 cm^3
• 极化性: 28.942606 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.31
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4