N-(2,2-dimethoxyethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride

• ChemBase编号: 188742
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: c12[nH]c3c(c1CCCC2NCC(OC)OC)cc(cc3)C.Cl
• Canonical SMILES: COC(CNC1CCCc2c1[nH]c1c2cc(cc1)C)OC.Cl
• InChI: InChI=1S/C17H24N2O2.ClH/c1-11-7-8-14-13(9-11)12-5-4-6-15(17(12)19-14)18-10-16(20-2)21-3;/h7-9,15-16,18-19H,4-6,10H2,1-3H3;1H
• InChIKey: RSFKFXTZCBGWQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244652
• PubChem CID: 50944454

理论计算性质

• Acid pKa: 16.766981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6179297
• LogD (pH = 7.4): 2.3351367
• Log P: 3.2844992
• 摩尔折射率: 84.3176 cm^3
• 极化性: 34.150238 Å^3
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 5
• 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