(3S,4R)-4-(2-methylphenyl)-1-(quinoxaline-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 480432
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H19N3O3/c1-13-5-2-3-6-14(13)16-11-24(12-17(16)21(26)27)20(25)15-7-4-8-18-19(15)23-10-9-22-18/h2-10,16-17H,11-12H2,1H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: URTSRWQXMYDVRU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-(quinoxaline-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-(quinoxaline-5-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(quinoxalin-5-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0589848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9405879
• LogD (pH = 7.4): -0.73066485
• Log P: 2.3937185
• 摩尔折射率: 99.5569 cm^3
• 极化性: 39.23846 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: 0.7
• LOG S: -2.43
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3