(3aS,6aS)-2-ethyl-5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 862106
• 分子式: C15H19N3O6
• 平均质量: 337.32786
• 单一同位素质量: 337.12738534
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1cc(no1)O)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1onc(c1)O)C(=O)O
• InChI: InChI=1S/C15H19N3O6/c1-2-17-7-15(14(22)23)8-18(6-10(15)13(17)21)12(20)4-3-9-5-11(19)16-24-9/h5,10H,2-4,6-8H2,1H3,(H,16,19)(H,22,23)/t10-,15+/m0/s1
• InChIKey: ONVBWIVEAQZLSX-ZUZCIYMTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-5-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0632076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4993477
• LogD (pH = 7.4): -5.384548
• Log P: -0.93035734
• 摩尔折射率: 81.4415 cm^3
• 极化性: 30.750652 Å^3
• 极化表面积: 124.18 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: -0.16
• LOG S: -2.83
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 5