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

• ChemBase编号: 787599
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)c1cocc1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cocc1
• InChI: InChI=1S/C20H20N2O5/c1-22-17(23)14-15(18(22)24)20(19(25)26-2,10-12-6-4-3-5-7-12)21-16(14)13-8-9-27-11-13/h3-9,11,14-16,21H,10H2,1-2H3/t14-,15-,16-,20-/m1/s1
• InChIKey: HPYANNXZNFLSTA-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.585642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1105281
• LogD (pH = 7.4): 1.4419315
• Log P: 1.448322
• 摩尔折射率: 94.7748 cm^3
• 极化性: 37.360138 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5