methyl (2S,4R)-1-methyl-4-(1,8-naphthyridine-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 384141
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3ncccc3cc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C16H18N4O3/c1-20-9-11(8-13(20)16(22)23-2)18-15(21)12-6-5-10-4-3-7-17-14(10)19-12/h3-7,11,13H,8-9H2,1-2H3,(H,18,21)/t11-,13+/m1/s1
• InChIKey: ZWTAINKITCJFIA-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(1,8-naphthyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(1,8-naphthyridine-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-[(1,8-naphthyridin-2-ylcarbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.610863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12394772
• LogD (pH = 7.4): 0.4935795
• Log P: 0.5010793
• 摩尔折射率: 84.183 cm^3
• 极化性: 32.68701 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 1.24
• LOG S: -2.55
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4