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

• ChemBase编号: 517208
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1cocc1)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1cocc1
• InChI: InChI=1S/C20H20N2O6/c1-27-19(26)20(11-23)15-14(16(21-20)13-7-8-28-10-13)17(24)22(18(15)25)9-12-5-3-2-4-6-12/h2-8,10,14-16,21,23H,9,11H2,1H3/t14-,15-,16-,20-/m1/s1
• InChIKey: KUKWUMQBIMZNBH-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37434646
• LogD (pH = 7.4): 0.46822032
• Log P: 0.4695588
• 摩尔折射率: 96.3121 cm^3
• 极化性: 38.016865 Å^3
• 极化表面积: 109.08 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: 2
• Log P: 0.79
• LOG S: -2.68
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 6