1-[(1R,5R)-6-[(3-phenoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 660281
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-17(25)23-14-19-10-11-20(16-23)24(15-19)13-18-6-5-9-22(12-18)26-21-7-3-2-4-8-21/h2-9,12,19-20H,10-11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: AWTRHBJAXWYHIM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(3-phenoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(3-phenoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(3-phenoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49723208
• LogD (pH = 7.4): 2.2693408
• Log P: 3.0590298
• 摩尔折射率: 102.9842 cm^3
• 极化性: 40.35812 Å^3
• 极化表面积: 32.78 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: 3.9
• LOG S: -5.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4