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

• ChemBase编号: 697707
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C17H20N4O/c1-20-8-5-14-10-21(11-15(14)20)17(22)13-4-2-3-12(9-13)16-18-6-7-19-16/h2-4,6-7,9,14-15H,5,8,10-11H2,1H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: VFHWNFYMFUYPJU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2930024
• LogD (pH = 7.4): 0.07799341
• Log P: 1.1501756
• 摩尔折射率: 96.2567 cm^3
• 极化性: 33.199192 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.39
• LOG S: -1.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2