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

• ChemBase编号: 662655
• 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)CCc1ncc[nH]1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCc1ncc[nH]1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N5O3/c1-18(2)14(23)20-8-11-7-19(6-3-12-16-4-5-17-12)9-15(11,10-20)13(21)22/h4-5,11H,3,6-10H2,1-2H3,(H,16,17)(H,21,22)/t11-,15-/m0/s1
• InChIKey: KVAJPMVDPBGRKK-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3187225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.759456
• LogD (pH = 7.4): -3.9893014
• Log P: -3.9669616
• 摩尔折射率: 83.9928 cm^3
• 极化性: 32.17063 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.67
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4