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

• ChemBase编号: 839332
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nonc1C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nonc1C)C(=O)O)C1CCC1
• InChI: InChI=1S/C16H22N4O4/c1-10-13(18-24-17-10)7-19-5-12-6-20(14(21)11-3-2-4-11)9-16(12,8-19)15(22)23/h11-12H,2-9H2,1H3,(H,22,23)/t12-,16-/m0/s1
• InChIKey: SJNDNLVIXATLAE-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-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: 3.4399867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2548532
• LogD (pH = 7.4): -3.4133751
• Log P: -3.258443
• 摩尔折射率: 84.9816 cm^3
• 极化性: 32.342438 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.96
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4