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

• ChemBase编号: 186872
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C18H24N2O3.ClH/c1-12-4-5-15-13(10-12)14-11-19(2)9-8-16(14)20(15)17(21)6-7-18(22)23-3;/h4-5,10,14,16H,6-9,11H2,1-3H3;1H/t14-,16-;/m0./s1
• InChIKey: IINMFBHGSYURJB-DMLYUBSXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242782
• PubChem CID: 52993491

理论计算性质

• Acid pKa: 18.75677
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4767871
• LogD (pH = 7.4): 0.29579222
• Log P: 1.2258883
• 摩尔折射率: 88.645 cm^3
• 极化性: 34.378674 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 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