3-(3,4-dimethoxyphenyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbonitrile

• ChemBase编号: 182135
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1C2C(CC(c3cc(c(cc3)OC)OC)(C#N)CC2)c2c1cccc2
• Canonical SMILES: N#CC1(CCC2C(C1)c1ccccc1N2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H22N2O2/c1-24-19-8-7-14(11-20(19)25-2)21(13-22)10-9-18-16(12-21)15-5-3-4-6-17(15)23-18/h3-8,11,16,18,23H,9-10,12H2,1-2H3
• InChIKey: TXVHHNWPXMIHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carbonitrile
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1,2,4,4a,9,9a-hexahydrocarbazole-3-carbonitrile

登记号

• PubChem SID: 164238045
• PubChem CID: 4422276

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4140208
• LogD (pH = 7.4): 3.4258418
• Log P: 3.4259946
• 摩尔折射率: 98.5162 cm^3
• 极化性: 37.36949 Å^3
• 极化表面积: 54.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds