1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-chloroethan-1-one hydrochloride

• ChemBase编号: 183323
• 分子式: C15H20Cl2N2O
• 平均质量: 315.2381
• 单一同位素质量: 314.09526863
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)N1[C@H]2CCN(C[C@H]2c2c1ccc(c2)C)C.Cl
• InChI: InChI=1S/C15H19ClN2O.ClH/c1-10-3-4-13-11(7-10)12-9-17(2)6-5-14(12)18(13)15(19)8-16;/h3-4,7,12,14H,5-6,8-9H2,1-2H3;1H/t12-,14-;/m0./s1
• InChIKey: PRFOURZUTOEQCZ-KYSPHBLOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239233
• PubChem CID: 52993303

理论计算性质

• Acid pKa: 16.758558
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9088575
• LogD (pH = 7.4): 0.86378634
• Log P: 1.7924753
• 摩尔折射率: 77.7358 cm^3
• 极化性: 29.905815 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
• 分类: Derivatives & analogs of Natural Compounds