(1R,5S,8R)-N,N-dimethyl-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 770974
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C20H28N4/c1-22(2)20-18-8-9-19(20)14-23(13-18)12-16-6-3-4-7-17(16)15-24-11-5-10-21-24/h3-7,10-11,18-20H,8-9,12-15H2,1-2H3/t18-,19+,20+
• InChIKey: JEFBUPHTVTWUCG-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-[2-(1H-pyrazol-1-ylmethyl)benzyl]-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): -1.8476131
• LogD (pH = 7.4): -0.36818415
• Log P: 2.5887032
• 摩尔折射率: 110.5984 cm^3
• 极化性: 38.52731 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5