(1R,5S,8R)-3-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 474370
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: c1(ncnn1CC)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C14H25N5/c1-4-19-13(15-10-16-19)9-18-7-11-5-6-12(8-18)14(11)17(2)3/h10-12,14H,4-9H2,1-3H3/t11-,12+,14+
• InChIKey: WMYSQWYMHCUAHC-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2410254
• LogD (pH = 7.4): -2.3122764
• Log P: 0.60768473
• 摩尔折射率: 89.2355 cm^3
• 极化性: 29.86457 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.9
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4