(2S)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase编号: 848512
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)N[C@H](C(=O)O)Cc1ccncc1)c2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1ccncc1
• InChI: InChI=1S/C19H18N4O3/c1-11-12(2)22-16-10-14(3-4-15(16)21-11)18(24)23-17(19(25)26)9-13-5-7-20-8-6-13/h3-8,10,17H,9H2,1-2H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: JJFLCEPNWNTIIJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC传统名: (2S)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• 别名: N-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-(4-pyridinyl)-L-alanine

理论计算性质

JChem

• Acid pKa: 3.175073
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5852964
• LogD (pH = 7.4): -2.0836034
• Log P: -0.02730514
• 摩尔折射率: 93.6491 cm^3
• 极化性: 37.147057 Å^3
• 极化表面积: 105.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.22
• 极化表面积: 105.07 Å^2
• 可自由旋转的化学键: 5