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

• ChemBase编号: 701309
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1nc(on1)c1ccccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1noc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20N4O4/c1-2-8-23-12-19(18(25)26)11-22(9-14(19)17(23)24)10-15-20-16(27-21-15)13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,25,26)/t14-,19-/m0/s1
• InChIKey: SJRPTTQHYAAIRZ-LIRRHRJNSA-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)methyl]-2-(prop-2-en-1-yl)-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)methyl]-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-1-oxo-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.494028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0959275
• LogD (pH = 7.4): -1.3076847
• Log P: -1.1009314
• 摩尔折射率: 108.3346 cm^3
• 极化性: 37.558834 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.26
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6