5-{[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 505505
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC)Cc1cnc(nc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-24(2)21-22-12-15(13-23-21)14-25-18-6-7-19(25)11-17(10-18)16-4-8-20(26-3)9-5-16/h4-5,8-9,12-13,17-19H,6-7,10-11,14H2,1-3H3/t17-,18+,19-
• InChIKey: HZHBWZRIKRXVAJ-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33668947
• LogD (pH = 7.4): 2.015962
• Log P: 3.4168117
• 摩尔折射率: 105.7698 cm^3
• 极化性: 40.19732 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.34
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5