4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole

• ChemBase编号: 593861
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H20N4O/c1-11-15(20-16(19-11)12-5-3-2-4-6-12)17(22)21-8-7-13-9-18-10-14(13)21/h2-6,13-14,18H,7-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: WEYNGAKRMMYMEN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• IUPAC传统名: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• 别名: (3aS,6aS)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 10.821027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8876591
• LogD (pH = 7.4): -1.4960696
• Log P: 0.7929657
• 摩尔折射率: 95.7397 cm^3
• 极化性: 33.130493 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.27
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2