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

• ChemBase编号: 852539
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C)C
• InChI: InChI=1S/C17H30N4/c1-6-21-13(3)16(12(2)18-21)11-20-9-14-7-8-15(10-20)17(14)19(4)5/h14-15,17H,6-11H2,1-5H3/t14-,15+,17+
• InChIKey: PNENGOUIPCNBTO-QLPKVWCKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.838052
• LogD (pH = 7.4): -1.3999263
• Log P: 1.5519694
• 摩尔折射率: 100.4756 cm^3
• 极化性: 34.279865 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.91
• LOG S: -1.94
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4