(2S,4R)-4-(dimethylamino)-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 595654
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2cc(no2)c2ccccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1onc(c1)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C17H19N3O4/c1-19(2)12-8-14(17(22)23)20(10-12)16(21)15-9-13(18-24-15)11-6-4-3-5-7-11/h3-7,9,12,14H,8,10H2,1-2H3,(H,22,23)/t12-,14+/m1/s1
• InChIKey: QDUSCNPNPYMWFD-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(3-phenylisoxazol-5-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.738179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4897203
• LogD (pH = 7.4): -1.4953202
• Log P: -1.4858341
• 摩尔折射率: 87.4291 cm^3
• 极化性: 34.321697 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.38
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4