(R,1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium

• ChemBase编号: 1862
• 分子式: C14H26N+
• 平均质量: 208.36294
• 单一同位素质量: 208.20652484
• SMILES: C[N@H+](CCC=C(C)C)[C@@H]1CCC(=CC1)C
• Canonical SMILES: CC(=CCC[N@H+]([C@@H]1CCC(=CC1)C)C)C
• InChI: InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1
• InChIKey: GGPFTSMJRHEOJG-AWEZNQCLSA-O

名称和登记号

名称

• IUPAC标准名: (R,1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium
• IUPAC传统名: S-azabisabolene
• 别名: (4s)-7-azabisabolene; S-azabisabolene

登记号

• PubChem SID: 46508851; 160965317
• PubChem CID: 5289326

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 0.029807078
• LogD (pH = 7.4): 0.48574343
• Log P: 3.520787
• 摩尔折射率: 81.291 cm^3
• 极化性: 26.83406 Å^3
• 极化表面积: 4.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -5.03
• 溶解度: 2.28e-03 g/l

详细说明

DrugBank - DB02099

Drug information: experimental