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

• ChemBase编号: 609492
• 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)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C19H16N4O3/c24-18(13-1-2-16-17(9-13)22-8-7-21-16)23-10-14(15(11-23)19(25)26)12-3-5-20-6-4-12/h1-9,14-15H,10-11H2,(H,25,26)/t14-,15+/m0/s1
• InChIKey: XORUJHWXZWIYMV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6736279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8975825
• LogD (pH = 7.4): -2.4586632
• Log P: -0.3552951
• 摩尔折射率: 92.3588 cm^3
• 极化性: 36.57708 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