(3aR,6aS)-1-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 425437
• 分子式: C17H15N3O5
• 平均质量: 341.3181
• 单一同位素质量: 341.1011706
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(no3)c3ccccc3)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1onc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H15N3O5/c21-14-11-7-20(9-17(11,8-18-14)16(23)24)15(22)13-6-12(19-25-13)10-4-2-1-3-5-10/h1-6,11H,7-9H2,(H,18,21)(H,23,24)/t11-,17+/m0/s1
• InChIKey: RHBGTGHMVOOENM-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-1-oxo-5-[(3-phenylisoxazol-5-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.049917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4991084
• LogD (pH = 7.4): -3.1672297
• Log P: -0.037484467
• 摩尔折射率: 85.4596 cm^3
• 极化性: 33.340664 Å^3
• 极化表面积: 112.74 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: -1.99
• LOG S: -1.3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 3