methyl (2S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 327704
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@H](C(=O)OC)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-14-5-3-8-24-16(13-23-7-4-6-15(23)20(26)27-2)17(21-18(14)24)19(25)22-9-11-28-12-10-22/h3,5,8,15H,4,6-7,9-13H2,1-2H3/t15-/m0/s1
• InChIKey: YUEXKJDBCVNPHX-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.360833
• LogD (pH = 7.4): 0.830423
• Log P: 0.84134215
• 摩尔折射率: 105.1121 cm^3
• 极化性: 39.71991 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.18
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4