(1S,5R)-6-benzyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 374979
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)CC)Cc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-23-12-17(10-21-23)11-22-14-18-8-9-19(15-22)24(20(18)25)13-16-6-4-3-5-7-16/h3-7,10,12,18-19H,2,8-9,11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: NFDOGSSKVRYNIJ-RBUKOAKNSA-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]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): 0.22472173
• LogD (pH = 7.4): 1.8471544
• Log P: 2.1814535
• 摩尔折射率: 110.41 cm^3
• 极化性: 38.179672 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: 1.75
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5