methyl 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 716130
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C16H19N3O3/c1-10-6-7-13-17-11(2)14(19(13)9-10)15(20)18-8-4-5-12(18)16(21)22-3/h6-7,9,12H,4-5,8H2,1-3H3
• InChIKey: XMQROPMJHCQGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-[(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7452686
• LogD (pH = 7.4): 0.86223465
• Log P: 0.86396563
• 摩尔折射率: 82.4584 cm^3
• 极化性: 30.77876 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.8
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3