(1S,5R)-6-benzyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 852011
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1([C@H]2CN(Cc3cn(nc3)CC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-2-24-15-19(10-21-24)12-22-11-18-8-9-20(16-22)23(14-18)13-17-6-4-3-5-7-17/h3-7,10,15,18,20H,2,8-9,11-14,16H2,1H3/t18-,20+/m0/s1
• InChIKey: RLTHEUQNBPKOQA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -0.2701921
• LogD (pH = 7.4): 1.823746
• Log P: 2.8409894
• 摩尔折射率: 110.7368 cm^3
• 极化性: 38.52664 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: 2.05
• LOG S: -2.31
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5