(3aR,6aS)-2-methyl-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 818756
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H17N5O2/c1-21-16(23)12-9-22(10-13(12)17(21)24)8-11-6-19-15(20-7-11)14-4-2-3-5-18-14/h2-7,12-13H,8-10H2,1H3/t12-,13+
• InChIKey: JISYMMJMISZZEA-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.257494
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4007745
• LogD (pH = 7.4): -0.6090054
• Log P: 0.3202709
• 摩尔折射率: 97.5011 cm^3
• 极化性: 34.014336 Å^3
• 极化表面积: 79.29 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: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.93
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3