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

• ChemBase编号: 833508
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[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)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H22N2O2/c1-26-21-10-6-16(7-11-21)18-12-19-8-9-20(13-18)24(19)22(25)17-4-2-15(14-23)3-5-17/h2-7,10-11,18-20H,8-9,12-13H2,1H3/t18-,19+,20-
• InChIKey: HAFZJRNCOMKDSB-ACDBMABISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
• IUPAC传统名: 4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
• 别名: 4-{[(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: 38.533646 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: 2.97
• LOG S: -4.53
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3