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

• ChemBase编号: 580043
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(c1nc(c(cn1)C)CC)C2)C(=O)O
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-5-13-11(2)6-18-15(19-13)21-7-12-8-22(16(25)20(3)4)10-17(12,9-21)14(23)24/h6,12H,5,7-10H2,1-4H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: ARSHQXXGDRROLK-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.289237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6845472
• LogD (pH = 7.4): -2.3452625
• Log P: 0.28022248
• 摩尔折射率: 93.7674 cm^3
• 极化性: 34.942703 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.67
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3