(1S,5R)-6-propyl-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 687427
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1(nccc1)c1cc(CN2C[C@@H]3N(C[C@H](C2)CC3)CCC)ccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H28N4/c1-2-10-23-15-18-7-8-20(23)16-22(14-18)13-17-5-3-6-19(12-17)24-11-4-9-21-24/h3-6,9,11-12,18,20H,2,7-8,10,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: WXHBMRNGSSWEHC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-propyl-3-{[3-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-propyl-3-[3-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47654763
• LogD (pH = 7.4): 1.6044407
• Log P: 3.296997
• 摩尔折射率: 100.1065 cm^3
• 极化性: 39.309574 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: 3.05
• LOG S: -3.16
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5