methyl (4aR,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxylate hydrochloride

• ChemBase编号: 186713
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: N1([C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)N1[C@@H]2CCN(C[C@H]2c2c1ccc(c2)C)C.Cl
• InChI: InChI=1S/C15H20N2O2.ClH/c1-10-4-5-13-11(8-10)12-9-16(2)7-6-14(12)17(13)15(18)19-3;/h4-5,8,12,14H,6-7,9H2,1-3H3;1H/t12-,14+;/m0./s1
• InChIKey: MFFIFHKIGLOVAQ-DSHXVJGRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4aR,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carboxylate hydrochloride
• IUPAC传统名: methyl (4aR,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole-5-carboxylate hydrochloride

登记号

• PubChem SID: 164242623
• PubChem CID: 52993475

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.800388
• LogD (pH = 7.4): 0.9732461
• Log P: 1.8744227
• 摩尔折射率: 74.6062 cm^3
• 极化性: 28.774683 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Trans-Isomer
• 分类: Derivatives & analogs of Natural Compounds