1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 787235
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)Cn2nccc2C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cn1nccc1C
• InChI: InChI=1S/C20H26N4O/c1-16-9-10-21-24(16)15-20(25)23-13-18-7-8-19(23)14-22(12-18)11-17-5-3-2-4-6-17/h2-6,9-10,18-19H,7-8,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: VOXBFXYGEDHTFN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -1.1672908
• LogD (pH = 7.4): 0.5373762
• Log P: 1.8607389
• 摩尔折射率: 110.2954 cm^3
• 极化性: 38.1845 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: 2.46
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4