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

• ChemBase编号: 187155
• 分子式: C18H25ClN2O
• 平均质量: 320.8569
• 单一同位素质量: 320.16554111
• SMILES: N1([C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C1CCC1.Cl
• Canonical SMILES: CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C1CCC1.Cl
• InChI: InChI=1S/C18H24N2O.ClH/c1-12-6-7-16-14(10-12)15-11-19(2)9-8-17(15)20(16)18(21)13-4-3-5-13;/h6-7,10,13,15,17H,3-5,8-9,11H2,1-2H3;1H/t15-,17+;/m0./s1
• InChIKey: MLABBEPBSVYYDI-KPVRICSOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243065
• PubChem CID: 52993506

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.22293274
• LogD (pH = 7.4): 1.5496585
• Log P: 2.4794965
• 摩尔折射率: 84.9828 cm^3
• 极化性: 32.889305 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