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

• ChemBase编号: 190061
• 分子式: C21H25ClN2O
• 平均质量: 356.889
• 单一同位素质量: 356.16554111
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C21H24N2O.ClH/c1-14-4-7-16(8-5-14)21(24)23-19-9-6-15(2)12-17(19)18-13-22(3)11-10-20(18)23;/h4-9,12,18,20H,10-11,13H2,1-3H3;1H/t18-,20-;/m0./s1
• InChIKey: MQDBASOAXMMUMA-MKSBGGEFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245971
• PubChem CID: 52993674

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9314172
• LogD (pH = 7.4): 2.7044988
• Log P: 3.6227274
• 摩尔折射率: 98.6943 cm^3
• 极化性: 37.605995 Å^3
• 极化表面积: 23.55 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds