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

• ChemBase编号: 427480
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H18N4O4/c24-17-8-21-15-4-3-11(6-16(15)22-17)18(25)23-9-13(14(10-23)19(26)27)12-2-1-5-20-7-12/h1-7,13-14,21H,8-10H2,(H,22,24)(H,26,27)/t13-,14+/m0/s1
• InChIKey: DMJHCTYGNUNICT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.700256
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8345544
• LogD (pH = 7.4): -3.404867
• Log P: -1.2227349
• 摩尔折射率: 99.4641 cm^3
• 极化性: 36.210327 Å^3
• 极化表面积: 111.63 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: 5
• 质子供体: 3
• Log P: -0.69
• LOG S: -1.29
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 3