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

• ChemBase编号: 711829
• 分子式: C20H16FN3O3
• 平均质量: 365.3577432
• 单一同位素质量: 365.11756961
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H16FN3O3/c21-14-3-1-2-12(8-14)15-10-24(11-16(15)20(26)27)19(25)13-4-5-17-18(9-13)23-7-6-22-17/h1-9,15-16H,10-11H2,(H,26,27)/t15-,16+/m0/s1
• InChIKey: BVZRKWYBEDDGQN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9444351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45910722
• LogD (pH = 7.4): -1.1676148
• Log P: 2.022999
• 摩尔折射率: 94.7321 cm^3
• 极化性: 37.147964 Å^3
• 极化表面积: 83.39 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: 1
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3