(3aR,6aS)-5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 326211
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C12H17N5O2/c1-3-17-10(13-7-14-17)6-16-4-8-9(5-16)12(19)15(2)11(8)18/h7-9H,3-6H2,1-2H3/t8-,9+
• InChIKey: PDMYAAQJQZRUCO-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.253536
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5621543
• LogD (pH = 7.4): -1.248337
• Log P: -1.1222537
• 摩尔折射率: 80.1077 cm^3
• 极化性: 26.013596 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.3
• LOG S: -2.17
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3