(1S,5R)-3-benzyl-6-(1-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 329680
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-24-19(10-11-21-24)20(25)23-14-17-8-9-18(23)15-22(13-17)12-16-6-4-3-5-7-16/h3-7,10-11,17-18H,2,8-9,12-15H2,1H3/t17-,18+/m0/s1
• InChIKey: NDMAPYLSLUMWHA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(1-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(2-ethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-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): -0.78610843
• LogD (pH = 7.4): 0.95879745
• Log P: 2.1175861
• 摩尔折射率: 110.9434 cm^3
• 极化性: 37.97206 Å^3
• 极化表面积: 41.37 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: 0.91
• LOG S: -2.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4