(1R,5S,8S)-N,N-dimethyl-3-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 599033
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(n(cnc1)C(C)C)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cncn1C(C)C)C
• InChI: InChI=1S/C16H28N4/c1-12(2)20-11-17-7-15(20)10-19-8-13-5-6-14(9-19)16(13)18(3)4/h7,11-14,16H,5-6,8-10H2,1-4H3/t13-,14+,16+
• InChIKey: RQFSDPUELXEQPJ-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N,N-dimethyl-3-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-3-[(3-isopropylimidazol-4-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(1-isopropyl-1H-imidazol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2822278
• LogD (pH = 7.4): -1.7302788
• Log P: 1.2349601
• 摩尔折射率: 83.9788 cm^3
• 极化性: 32.60395 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: 0.96
• LOG S: -1.03
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4