methyl (2S,4R)-4-(dimethylamino)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 457182
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cn2c(n1)c(C)ccc2)N(C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-6-5-7-20-10-13(18-15(11)20)16(22)21-9-12(19(2)3)8-14(21)17(23)24-4/h5-7,10,12,14H,8-9H2,1-4H3/t12-,14+/m1/s1
• InChIKey: GHCAWMFMHIAKNQ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8364224
• LogD (pH = 7.4): -0.055294696
• Log P: 0.7594936
• 摩尔折射率: 90.6621 cm^3
• 极化性: 34.21796 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4