(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-(propan-2-yl)-hexahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid

• ChemBase编号: 160916
• 分子式: C11H17NO5
• 平均质量: 243.25638
• 单一同位素质量: 243.11067265
• SMILES: C1N2[C@@]([C@@H](O1)C(C)C)([C@H]([C@H](C2=O)C)O)C(=O)O
• Canonical SMILES: CC([C@@H]1OCN2[C@]1(C(=O)O)[C@@H](O)[C@H](C2=O)C)C
• InChI: InChI=1S/C11H17NO5/c1-5(2)8-11(10(15)16)7(13)6(3)9(14)12(11)4-17-8/h5-8,13H,4H2,1-3H3,(H,15,16)/t6-,7+,8+,11-/m1/s1
• InChIKey: YOALNADCXVHACH-OFHVYEONSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-(propan-2-yl)-hexahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
• IUPAC传统名: (1S,6R,7S,7aR)-7-hydroxy-1-isopropyl-6-methyl-5-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
• 别名: [1S-(1α,6α,7α,7aα)]-Dihydro-7-hydroxy-6-methyl-1-(1-methylethyl)-5-oxo-1H,3H-pyrrolo[1,2-c]oxazole-7a(5H)-carboxylic Acid; (3R,4S,5S,6S)-1-Aza-5-carboxyl-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]octan-2-one

登记号

• CAS号: 145451-96-3
• PubChem SID: 162255051
• PubChem CID: 15043560

理论计算性质

• Acid pKa: 3.6369736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6300522
• LogD (pH = 7.4): -3.100152
• Log P: 0.22962517
• 摩尔折射率: 56.0296 cm^3
• 极化性: 22.734188 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: White Foam