(3aR,6aR)-2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 777728
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1nc([nH]c1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c1-3-9-24-10-16-11-25(13-21(16,12-24)20(27)28)19(26)17-14(2)22-18(23-17)15-7-5-4-6-8-15/h3-8,16H,1,9-13H2,2H3,(H,22,23)(H,27,28)/t16-,21-/m1/s1
• InChIKey: WQOLPOOOYXOUFP-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0344954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9844173
• LogD (pH = 7.4): -0.9881534
• Log P: -0.9803944
• 摩尔折射率: 116.5962 cm^3
• 极化性: 40.770718 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5