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

• ChemBase编号: 500601
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(no1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-12(2)16-19-15(26-20-16)9-21-7-13-8-22(14-3-5-25-6-4-14)11-18(13,10-21)17(23)24/h12-14H,3-11H2,1-2H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: JZIGHZMTMBQLSP-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(oxan-4-yl)-5-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-isopropyl-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-isopropyl-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: 2.6245894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6763625
• LogD (pH = 7.4): -2.097937
• Log P: -2.083587
• 摩尔折射率: 96.5147 cm^3
• 极化性: 36.969303 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.31
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5