methyl (1R,3S,3aR,6aS)-3-(6-methoxypyridin-3-yl)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 488975
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CC(C)C)C(=O)OC
• InChI: InChI=1S/C19H25N3O5/c1-10(2)8-19(18(25)27-5)14-13(16(23)22(3)17(14)24)15(21-19)11-6-7-12(26-4)20-9-11/h6-7,9-10,13-15,21H,8H2,1-5H3/t13-,14-,15-,19-/m1/s1
• InChIKey: XHGLVEKTQUFEBU-DEXNDLTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(6-methoxypyridin-3-yl)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(6-methoxypyridin-3-yl)-5-methyl-1-(2-methylpropyl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-isobutyl-3-(6-methoxypyridin-3-yl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.6944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58381695
• LogD (pH = 7.4): 1.111622
• Log P: 1.1249741
• 摩尔折射率: 95.9358 cm^3
• 极化性: 38.06921 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.46
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6