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

• ChemBase编号: 727439
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(c2nc(on2)c2ccccc2)C1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1noc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-2-8-21-10-18(16(24)25)11-22(9-13(18)15(21)23)17-19-14(26-20-17)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,24,25)/t13-,18+/m0/s1
• InChIKey: ANSCRLFIYFDXFE-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-oxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-1-oxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-1-oxo-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.433473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83873224
• LogD (pH = 7.4): -0.9224562
• Log P: 1.9395332
• 摩尔折射率: 104.7657 cm^3
• 极化性: 35.59522 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5