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

• ChemBase编号: 848820
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1([nH]c2c(c(=O)c1)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)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-20-9-10(7-14(20)17(23)24-2)18-16(22)13-8-15(21)11-5-3-4-6-12(11)19-13/h3-6,8,10,14H,7,9H2,1-2H3,(H,18,22)(H,19,21)/t10-,14+/m1/s1
• InChIKey: LOCBTURIODYWOU-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6130832
• LogD (pH = 7.4): 0.7493095
• Log P: 0.79696995
• 摩尔折射率: 90.2276 cm^3
• 极化性: 33.611935 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: 0.19
• LOG S: -3.07
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4