(3aR,6aS)-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 651801
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: [C@]12([C@H](C(=O)NC2)CN(c2nc(cc(n2)C)NC)C1)C(=O)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C13H17N5O3/c1-7-3-9(14-2)17-12(16-7)18-4-8-10(19)15-5-13(8,6-18)11(20)21/h3,8H,4-6H2,1-2H3,(H,15,19)(H,20,21)(H,14,16,17)/t8-,13+/m0/s1
• InChIKey: SPBDTWBNQRTZCY-ISVAXAHUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3
• Log P: 0.72
• LOG S: -1.94
• 极化表面积: 107.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7508886
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7502136
• LogD (pH = 7.4): -2.8952768
• Log P: -2.7582736
• 摩尔折射率: 76.6418 cm^3
• 极化性: 27.711843 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3