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

• ChemBase编号: 783235
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2ccc(c3ncn(c3)c3ccccc3)cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-25-12-11-19-13-26(15-22(19)25)23(28)18-9-7-17(8-10-18)21-14-27(16-24-21)20-5-3-2-4-6-20/h2-10,14,16,19,22H,11-13,15H2,1H3/t19-,22+/m0/s1
• InChIKey: LZMNKHMHXXGKPU-SIKLNZKXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0032882441
• LogD (pH = 7.4): 1.9718405
• Log P: 3.0401156
• 摩尔折射率: 120.9129 cm^3
• 极化性: 44.216793 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3