5-{2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 583943
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)cccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-25-12-11-16-13-26(14-19(16)25)22(27)18-10-6-5-9-17(18)21-23-20(24-28-21)15-7-3-2-4-8-15/h2-10,16,19H,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: IWVXXGJGZLZFDV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-3-phenyl-1,2,4-oxadiazole
• 别名: (3aS,6aS)-1-methyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4941869
• LogD (pH = 7.4): 2.270698
• Log P: 3.423876
• 摩尔折射率: 129.3291 cm^3
• 极化性: 41.795204 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3