methyl (1R,3S,3aR,6aS)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 529872
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C19H24N2O6/c1-19(18(24)27-5)14-13(16(22)21(2)17(14)23)15(20-19)10-6-7-12(26-4)11(8-10)9-25-3/h6-8,13-15,20H,9H2,1-5H3/t13-,14-,15-,19-/m1/s1
• InChIKey: QYJSMVGFXMTZGD-DEXNDLTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.785195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17184152
• LogD (pH = 7.4): 0.35648015
• Log P: 0.3698556
• 摩尔折射率: 95.6727 cm^3
• 极化性: 37.819077 Å^3
• 极化表面积: 94.17 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: 0.7
• LOG S: -2.55
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6