2-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile

• ChemBase编号: 662092
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1C#N
• InChI: InChI=1S/C22H22N2O2/c1-26-20-10-6-15(7-11-20)17-12-18-8-9-19(13-17)24(18)22(25)21-5-3-2-4-16(21)14-23/h2-7,10-11,17-19H,8-9,12-13H2,1H3/t17-,18+,19-
• InChIKey: YOMXBZOEGGDXGK-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
• IUPAC传统名: 2-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
• 别名: 2-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7661839
• LogD (pH = 7.4): 3.7661839
• Log P: 3.7661839
• 摩尔折射率: 100.7816 cm^3
• 极化性: 38.536232 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.14
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3