(3S,4R)-4-(2-methylphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 712953
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H19N3O3/c1-13-4-2-3-5-15(13)16-11-24(12-17(16)21(26)27)20(25)14-6-7-18-19(10-14)23-9-8-22-18/h2-10,16-17H,11-12H2,1H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: APYOGPUTHATKDZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(quinoxalin-6-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.074582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9549336
• LogD (pH = 7.4): -0.7214976
• Log P: 2.3937185
• 摩尔折射率: 99.5569 cm^3
• 极化性: 39.234043 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: 1.52
• LOG S: -3.13
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3