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

• ChemBase编号: 645083
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: [C@]12([C@@H](CN(C(=O)c3nonc3C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1nonc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H22N4O5/c1-10-13(18-25-17-10)14(21)20-7-11-6-19(12-2-4-24-5-3-12)8-16(11,9-20)15(22)23/h11-12H,2-9H2,1H3,(H,22,23)/t11-,16-/m1/s1
• InChIKey: ZOAWISHESNVILC-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.303275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.137765
• LogD (pH = 7.4): -4.1356173
• Log P: -4.1355953
• 摩尔折射率: 87.665 cm^3
• 极化性: 32.903873 Å^3
• 极化表面积: 109.0 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: 8
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.28
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 3