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

• ChemBase编号: 521558
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: [C@]12([C@@H](CN(C1)Cc1nc(on1)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C)C(=O)O
• InChI: InChI=1S/C14H22N4O4/c1-10-15-12(16-22-10)7-18-6-11-5-17(3-4-21-2)8-14(11,9-18)13(19)20/h11H,3-9H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: HBSQZMIHNUMKRJ-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7041109
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5468867
• LogD (pH = 7.4): -3.3061352
• Log P: -3.3074238
• 摩尔折射率: 79.8813 cm^3
• 极化性: 30.371168 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.36
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6