methyl (2S,3S)-3-methyl-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]pentanoate

• ChemBase编号: 221580
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4/c1-4-10(2)15(17(22)23-3)19-16(21)12-9-14(20)18-13-8-6-5-7-11(12)13/h5-10,15H,4H2,1-3H3,(H,18,20)(H,19,21)/t10-,15-/m0/s1
• InChIKey: ZIPIOZREBRPGEG-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-3-methyl-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]pentanoate
• IUPAC传统名: methyl (2S,3S)-3-methyl-2-[(2-oxo-1H-quinolin-4-yl)formamido]pentanoate

登记号

• PubChem SID: 164277490
• PubChem CID: 29147728

理论计算性质

• Acid pKa: 12.275457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0296538
• LogD (pH = 7.4): 2.029663
• Log P: 2.0296686
• 摩尔折射率: 86.9415 cm^3
• 极化性: 32.873615 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds