(3aR,6aR)-2-acetyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 560609
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nonc1C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C13H18N4O4/c1-8-11(15-21-14-8)5-16-3-10-4-17(9(2)18)7-13(10,6-16)12(19)20/h10H,3-7H2,1-2H3,(H,19,20)/t10-,13-/m1/s1
• InChIKey: CEWPBYSJHSGSKB-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3059747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4928684
• LogD (pH = 7.4): -4.651164
• Log P: -4.4960375
• 摩尔折射率: 72.9814 cm^3
• 极化性: 27.58446 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: -0.92
• LOG S: -1.87
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3