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

• ChemBase编号: 385619
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c1-2-28-22-9-6-18(7-10-22)12-23(27)26-16-20-5-8-21(26)17-25(15-20)14-19-4-3-11-24-13-19/h3-4,6-7,9-11,13,20-21H,2,5,8,12,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: NJAJJIORYFIFST-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-ethoxyphenyl)acetyl]-3-(3-pyridinylmethyl)-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): -0.04302523
• LogD (pH = 7.4): 1.7147701
• Log P: 2.3745468
• 摩尔折射率: 110.5202 cm^3
• 极化性: 43.074394 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6