2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 703730
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: c1(nc(co1)C(=O)O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)c1occ(n1)C(=O)O
• InChI: InChI=1S/C13H15N3O4/c1-7-2-3-11(20-7)8-4-16(5-9(8)14)13-15-10(6-19-13)12(17)18/h2-3,6,8-9H,4-5,14H2,1H3,(H,17,18)/t8-,9-/m0/s1
• InChIKey: HZHISLGDTHBJBR-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• 别名: 2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.676155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4306147
• LogD (pH = 7.4): -1.3859653
• Log P: -1.3842518
• 摩尔折射率: 69.9151 cm^3
• 极化性: 26.226482 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.26
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 3