ethyl 2-methyl-8-[(2S)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridine-3-carboxylate hydrochloride

• ChemBase编号: 181197
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c12n(c(c(n1)C)C(=O)OCC)cccc2[C@H]1N(CCC1)C.Cl
• Canonical SMILES: CCOC(=O)c1c(C)nc2n1cccc2[C@@H]1CCCN1C.Cl
• InChI: InChI=1S/C16H21N3O2.ClH/c1-4-21-16(20)14-11(2)17-15-12(7-5-10-19(14)15)13-8-6-9-18(13)3;/h5,7,10,13H,4,6,8-9H2,1-3H3;1H/t13-;/m0./s1
• InChIKey: XTXPVYQPABCADQ-ZOWNYOTGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-8-[(2S)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridine-3-carboxylate hydrochloride
• IUPAC传统名: ethyl 2-methyl-8-[(2S)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridine-3-carboxylate hydrochloride

登记号

• PubChem SID: 164237107
• PubChem CID: 52993162

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4956706
• LogD (pH = 7.4): 0.18996288
• Log P: 1.578167
• 摩尔折射率: 82.9332 cm^3
• 极化性: 31.32621 Å^3
• 极化表面积: 46.84 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
• 分类: Derivatives & analogs of Natural Compounds