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

• ChemBase编号: 822201
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(n(nc1)C)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1c(cnn1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-16-19(10-21-22(16)2)14-24-13-18-8-9-20(24)15-23(12-18)11-17-6-4-3-5-7-17/h3-7,10,18,20H,8-9,11-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: HXOAUOCGEUACIV-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1,5-dimethyl-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): -0.4561845
• LogD (pH = 7.4): 1.6070215
• Log P: 2.6837428
• 摩尔折射率: 111.1379 cm^3
• 极化性: 38.445675 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: 1.98
• LOG S: -2.25
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4