(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 572454
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc[nH]c1C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc[nH]c1C)C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N5O3/c1-10-12(17-9-16-10)6-19-4-11-5-20(14(23)18(2)3)8-15(11,7-19)13(21)22/h9,11H,4-8H2,1-3H3,(H,16,17)(H,21,22)/t11-,15-/m0/s1
• InChIKey: BBJBQZDUDSJCJS-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.37
• LOG S: -2.54
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -3.812744
• LogD (pH = 7.4): -3.8136556
• Log P: -3.7817674
• 摩尔折射率: 84.5939 cm^3
• 极化性: 32.168335 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.278256
• 质子受体: 5
• 质子供体: 2