methyl 3-[(3aR,6aR)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carbonyl]pyrazine-2-carboxylate

• ChemBase编号: 181939
• 分子式: C19H15N5O6
• 平均质量: 409.3523
• 单一同位素质量: 409.10223323
• SMILES: [C@@H]12[C@H](C(=O)N(C2=O)c2cc(OC)ccc2)NN=C1C(=O)c1c(C(=O)OC)nccn1
• Canonical SMILES: COc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)C(=NN2)C(=O)c1nccnc1C(=O)OC
• InChI: InChI=1S/C19H15N5O6/c1-29-10-5-3-4-9(8-10)24-17(26)11-12(22-23-13(11)18(24)27)16(25)14-15(19(28)30-2)21-7-6-20-14/h3-8,11,13,23H,1-2H3/t11-,13+/m0/s1
• InChIKey: NKIFYPGPDSVRTO-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3aR,6aR)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carbonyl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-[(3aR,6aR)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-3-carbonyl]pyrazine-2-carboxylate

登记号

• PubChem SID: 164237849
• PubChem CID: 16395324

理论计算性质

• Acid pKa: 5.509763
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.09892337
• LogD (pH = 7.4): -1.2955344
• Log P: 0.39174253
• 摩尔折射率: 109.7868 cm^3
• 极化性: 38.331436 Å^3
• 极化表面积: 140.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds