(3S,4S)-4-(pyridin-2-yl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 778746
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C19H16N4O3/c24-18(12-4-5-16-17(9-12)22-8-7-21-16)23-10-13(14(11-23)19(25)26)15-3-1-2-6-20-15/h1-9,13-14H,10-11H2,(H,25,26)/t13-,14-/m1/s1
• InChIKey: YNVKEKRCXOLVAK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-(quinoxalin-6-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6042192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.919645
• LogD (pH = 7.4): -2.4166243
• Log P: -0.10110909
• 摩尔折射率: 91.8839 cm^3
• 极化性: 36.57786 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.37
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 3