2-(2-methylphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 388050
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)Cc2c(C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O/c1-17-5-2-3-7-20(17)11-22(26)25-15-19-8-9-21(25)16-24(14-19)13-18-6-4-10-23-12-18/h2-7,10,12,19,21H,8-9,11,13-16H2,1H3/t19-,21+/m0/s1
• InChIKey: UTLLERVBBLNOHW-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methylphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methylphenyl)acetyl]-3-(3-pyridinylmethyl)-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): 0.27613083
• LogD (pH = 7.4): 2.0332038
• Log P: 2.6888313
• 摩尔折射率: 104.3496 cm^3
• 极化性: 40.492283 Å^3
• 极化表面积: 36.44 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: 2.59
• LOG S: -2.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4