(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 556034
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(n2nccc2)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H28N4O/c1-17(2)9-12-25-21-8-7-19(22(25)27)15-24(16-21)14-18-5-3-6-20(13-18)26-11-4-10-23-26/h3-6,9-11,13,19,21H,7-8,12,14-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: KCMTWWBHCGMQJT-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24682374
• LogD (pH = 7.4): 1.9987
• Log P: 3.119377
• 摩尔折射率: 109.6253 cm^3
• 极化性: 42.398174 Å^3
• 极化表面积: 41.37 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: 3.41
• LOG S: -4.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5