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

• ChemBase编号: 708759
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nc(on1)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C(C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H26N4O4/c1-11(2)15-19-14(20-26-15)8-21-6-13-7-22(16(23)12-4-3-5-12)10-18(13,9-21)17(24)25/h11-13H,3-10H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: IPNKGQWRWGVVLC-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -1.1832541
• 摩尔折射率: 94.3106 cm^3
• 极化性: 35.98917 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.291708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1947397
• LogD (pH = 7.4): -1.7894022

Provided by Chembridge

• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1