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

• ChemBase编号: 476339
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: c1(nc(oc1)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C13H16N2O5/c16-12(17)9-4-15(3-8(9)7-1-2-7)5-11-14-10(6-20-11)13(18)19/h6-9H,1-5H2,(H,16,17)(H,18,19)/t8-,9+/m0/s1
• InChIKey: TVNFITRBIODBMP-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[(3S,4S)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[(3S*,4S*)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.927101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8645973
• LogD (pH = 7.4): -5.5546336
• Log P: -2.5628207
• 摩尔折射率: 66.9672 cm^3
• 极化性: 25.979198 Å^3
• 极化表面积: 103.87 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: 7
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.61
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5