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

• ChemBase编号: 187031
• 分子式: C18H27ClN2O
• 平均质量: 322.87278
• 单一同位素质量: 322.18119117
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C(C)(C)C.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C18H26N2O.ClH/c1-12-6-7-15-13(10-12)14-11-19(5)9-8-16(14)20(15)17(21)18(2,3)4;/h6-7,10,14,16H,8-9,11H2,1-5H3;1H/t14-,16-;/m0./s1
• InChIKey: SPKIHEVFUCIJSO-DMLYUBSXSA-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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one hydrochloride

登记号

• PubChem SID: 164242941
• PubChem CID: 52993496

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35246283
• LogD (pH = 7.4): 2.1250648
• Log P: 3.054668
• 摩尔折射率: 86.685 cm^3
• 极化性: 33.62373 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds