methyl (2S,4S)-1-methyl-4-(6-methyl-2-oxo-1,2-dihydroquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 488598
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O4/c1-10-4-5-14-12(6-10)13(8-16(22)20-14)17(23)19-11-7-15(18(24)25-3)21(2)9-11/h4-6,8,11,15H,7,9H2,1-3H3,(H,19,23)(H,20,22)/t11-,15-/m0/s1
• InChIKey: BFNUWDAUICYEIP-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(6-methyl-2-oxo-1,2-dihydroquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(6-methyl-2-oxo-1H-quinoline-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(6-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.614904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25177592
• LogD (pH = 7.4): 0.8064863
• Log P: 0.8210644
• 摩尔折射率: 94.2232 cm^3
• 极化性: 35.443188 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.99
• LOG S: -2.55
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4