(3S,4S)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 495259
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c1-10-11(2)23-16-7-12(3-4-15(16)22-10)18(25)24-8-13(14(9-24)19(26)27)17-20-5-6-21-17/h3-7,13-14H,8-9H2,1-2H3,(H,20,21)(H,26,27)/t13-,14-/m1/s1
• InChIKey: LXNVLHPBEQVQPL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-(1H-imidazol-2-yl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7146668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1045715
• LogD (pH = 7.4): -2.032027
• Log P: -1.0656235
• 摩尔折射率: 96.0278 cm^3
• 极化性: 37.832542 Å^3
• 极化表面积: 112.07 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: 2
• Log P: -0.37
• LOG S: -2.86
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3