methyl (2S,4R)-1-methyl-4-(3-oxo-3,4-dihydroquinoxaline-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 390661
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H18N4O4/c1-20-8-9(7-12(20)16(23)24-2)17-14(21)13-15(22)19-11-6-4-3-5-10(11)18-13/h3-6,9,12H,7-8H2,1-2H3,(H,17,21)(H,19,22)/t9-,12+/m1/s1
• InChIKey: HNKOEXMAQJAJEO-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(3-oxo-3,4-dihydroquinoxaline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(3-oxo-4H-quinoxaline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.988206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12320684
• LogD (pH = 7.4): 0.39493176
• Log P: 0.40796292
• 摩尔折射率: 88.6531 cm^3
• 极化性: 32.761738 Å^3
• 极化表面积: 100.1 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.13
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4