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

• ChemBase编号: 336558
• 分子式: C15H15N3O5
• 平均质量: 317.2967
• 单一同位素质量: 317.1011706
• SMILES: c1(nc(oc1)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C15H15N3O5/c19-14(20)10-6-18(5-9(10)11-3-1-2-4-16-11)7-13-17-12(8-23-13)15(21)22/h1-4,8-10H,5-7H2,(H,19,20)(H,21,22)/t9-,10-/m1/s1
• InChIKey: LNFYARBNQPWKSR-NXEZZACHSA-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]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[(3S*,4S*)-3-carboxy-4-pyridin-2-ylpyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0542984
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0448427
• LogD (pH = 7.4): -5.7892413
• Log P: -2.8316648
• 摩尔折射率: 77.083 cm^3
• 极化性: 29.845203 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.02
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 5