(3S,4R)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 678541
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H17N3O5/c24-17-18(25)22-16-8-12(6-7-15(16)21-17)19(26)23-9-13(14(10-23)20(27)28)11-4-2-1-3-5-11/h1-8,13-14H,9-10H2,(H,21,24)(H,22,25)(H,27,28)/t13-,14+/m0/s1
• InChIKey: SWAKEOFVCFWKKB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9120834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38124177
• LogD (pH = 7.4): -1.9954503
• Log P: 1.2128251
• 摩尔折射率: 102.0005 cm^3
• 极化性: 37.176277 Å^3
• 极化表面积: 115.81 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: 0.26
• LOG S: -3.5
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 3