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

• ChemBase编号: 677201
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1c(Cn2nccc2)cccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C23H30N4O/c1-18(2)10-13-27-22-9-8-21(23(27)28)15-25(17-22)14-19-6-3-4-7-20(19)16-26-12-5-11-24-26/h3-7,10-12,21-22H,8-9,13-17H2,1-2H3/t21-,22+/m0/s1
• InChIKey: VODFHZCDLDSHMQ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[2-(1H-pyrazol-1-ylmethyl)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-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[2-(1H-pyrazol-1-ylmethyl)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): 0.2995658
• LogD (pH = 7.4): 2.0485866
• Log P: 3.1858916
• 摩尔折射率: 124.7796 cm^3
• 极化性: 43.472057 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6