2-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 362723
• 分子式: C14H13N3O5
• 平均质量: 303.27012
• 单一同位素质量: 303.08552053
• SMILES: c1(nc(co1)C(=O)O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1occ(n1)C(=O)O
• InChI: InChI=1S/C14H13N3O5/c18-12(19)9-6-17(14-16-11(7-22-14)13(20)21)5-8(9)10-3-1-2-4-15-10/h1-4,7-9H,5-6H2,(H,18,19)(H,20,21)/t8-,9-/m1/s1
• InChIKey: SHMHEHSBHBPHGT-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• 别名: 2-[(3S*,4S*)-3-carboxy-4-pyridin-2-ylpyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6248667
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.42313
• LogD (pH = 7.4): -4.7147818
• Log P: 0.034638446
• 摩尔折射率: 73.1152 cm^3
• 极化性: 27.668835 Å^3
• 极化表面积: 116.76 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: 7
• 质子供体: 2
• Log P: -0.6
• LOG S: 0.52
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 4