N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride

• ChemBase编号: 185867
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: c12[nH]c3c(c1CCCC2NCCc1cc(c(cc1)OC)OC)cc(cc3)C.Cl
• Canonical SMILES: COc1cc(CCNC2CCCc3c2[nH]c2c3cc(cc2)C)ccc1OC.Cl
• InChI: InChI=1S/C23H28N2O2.ClH/c1-15-7-9-19-18(13-15)17-5-4-6-20(23(17)25-19)24-12-11-16-8-10-21(26-2)22(14-16)27-3;/h7-10,13-14,20,24-25H,4-6,11-12H2,1-3H3;1H
• InChIKey: ZOTKIVXMEBDZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride

登记号

• PubChem SID: 164241777
• PubChem CID: 14197127

理论计算性质

• Acid pKa: 16.767036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5521439
• LogD (pH = 7.4): 2.4809742
• Log P: 4.750364
• 摩尔折射率: 109.787 cm^3
• 极化性: 43.668095 Å^3
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds