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

• ChemBase编号: 725632
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-6-3-17(4-7-21)12-22(26)25-15-19-2-5-20(25)16-24(14-19)13-18-8-10-23-11-9-18/h3-4,6-11,19-20H,2,5,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: IPLVYGDPTPGTFY-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-methoxyphenyl)acetyl]-3-(4-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): -0.48873535
• LogD (pH = 7.4): 1.2808162
• Log P: 2.0177388
• 摩尔折射率: 105.7716 cm^3
• 极化性: 41.230927 Å^3
• 极化表面积: 45.67 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: 2.04
• LOG S: -2.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5