4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 483950
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1[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)N2Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C22H27N3O/c1-15-18(12-21(13-23)24(15)2)14-25-19-6-7-20(25)11-17(10-19)16-4-8-22(26-3)9-5-16/h4-5,8-9,12,17,19-20H,6-7,10-11,14H2,1-3H3/t17-,19+,20-
• InChIKey: HFBWJUSJYJTGFB-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4603762
• LogD (pH = 7.4): 1.7823954
• Log P: 3.832711
• 摩尔折射率: 105.1352 cm^3
• 极化性: 40.23717 Å^3
• 极化表面积: 41.19 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: 3.18
• LOG S: -3.72
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 4