(3aR,6aS)-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 405593
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1cc(c3nc(ncc3)C)ccc1)C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H19N5O3/c1-11-20-7-6-16(21-11)12-4-3-5-13(8-12)22-19(27)24-9-14-15(10-24)18(26)23(2)17(14)25/h3-8,14-15H,9-10H2,1-2H3,(H,22,27)/t14-,15+
• InChIKey: SGSMSPBZGMWESN-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4,6-dioxohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.191181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9648319
• LogD (pH = 7.4): 0.966445
• Log P: 0.9664663
• 摩尔折射率: 98.7979 cm^3
• 极化性: 38.15308 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.95
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2