(3S,4S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 510512
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2onc(c2)C)C1)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C16H17N3O4/c1-10-6-11(23-18-10)7-15(20)19-8-12(13(9-19)16(21)22)14-4-2-3-5-17-14/h2-6,12-13H,7-9H2,1H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: CGLABOXFRQVGDF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3-methylisoxazol-5-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8285675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5993974
• LogD (pH = 7.4): -3.2161806
• Log P: -0.8817129
• 摩尔折射率: 80.4539 cm^3
• 极化性: 30.741028 Å^3
• 极化表面积: 96.53 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: -0.24
• LOG S: -1.3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4