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

• ChemBase编号: 476395
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1(ncc(c1)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)c1cc(ccc1)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H28N4/c1-15-5-4-6-19(9-15)24-12-16(10-21-24)11-23-13-17-7-8-18(14-23)20(17)22(2)3/h4-6,9-10,12,17-18,20H,7-8,11,13-14H2,1-3H3/t17-,18+,20+
• InChIKey: QYJHQBBHCIZNGR-RUYXUALKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-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): -1.3714585
• LogD (pH = 7.4): 0.08185643
• Log P: 3.0356097
• 摩尔折射率: 100.4853 cm^3
• 极化性: 39.22928 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: 2.86
• LOG S: -3.0
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4