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

• ChemBase编号: 626386
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H25N5O2/c1-14-9-18(21)25(22-14)13-19(26)24-11-15-7-8-17(24)12-23(10-15)20(27)16-5-3-2-4-6-16/h2-6,9,15,17H,7-8,10-13,21H2,1H3/t15-,17+/m0/s1
• InChIKey: FJEBMJSEXGWXCY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-{2-[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38666117
• LogD (pH = 7.4): 0.4092132
• Log P: 0.40950844
• 摩尔折射率: 114.02 cm^3
• 极化性: 38.800415 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.29
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3