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

• ChemBase编号: 574164
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1nc(oc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1coc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H17N3O4/c21-14-13-7-20(10-17(13,9-18-14)16(22)23)6-12-8-24-15(19-12)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,18,21)(H,22,23)/t13-,17+/m0/s1
• InChIKey: HSNOKXROIFNPPI-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.3874025
• LogD (pH = 7.4): -2.4241898
• Log P: -2.386818
• 摩尔折射率: 94.3356 cm^3
• 极化性: 33.142467 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.3480315
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 0.32
• LOG S: -3.17
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6