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

• ChemBase编号: 739368
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(no1)C)C(=O)O
• Canonical SMILES: Cc1noc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-11-17-14(24-18-11)8-19-6-12-7-20(13-2-4-23-5-3-13)10-16(12,9-19)15(21)22/h12-13H,2-10H2,1H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: LRBYXMRPBJRASP-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7518892
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9255667
• LogD (pH = 7.4): -3.286821
• Log P: -3.269298
• 摩尔折射率: 87.3133 cm^3
• 极化性: 33.312866 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.35
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4