2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 492737
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H31N5O/c1-4-21-16(2)24-27(17(21)3)15-22(28)26-12-18-8-9-20(26)14-25(11-18)13-19-7-5-6-10-23-19/h5-7,10,18,20H,4,8-9,11-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: MGWBMZVHTSEBTO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.031991113
• LogD (pH = 7.4): 1.5682226
• Log P: 1.8138986
• 摩尔折射率: 121.85 cm^3
• 极化性: 42.650043 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5