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

• ChemBase编号: 729661
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@]2(C(=O)OC)CC)c1oc(cc1)C
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccc(o1)C
• InChI: InChI=1S/C21H22N2O5/c1-4-21(20(26)27-3)16-15(17(22-21)14-11-10-12(2)28-14)18(24)23(19(16)25)13-8-6-5-7-9-13/h5-11,15-17,22H,4H2,1-3H3/t15-,16-,17-,21-/m1/s1
• InChIKey: OPWSNPSVWVJWCK-BZLDKRAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-ethyl-3-(5-methylfuran-2-yl)-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-ethyl-3-(5-methylfuran-2-yl)-4,6-dioxo-5-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-ethyl-3-(5-methyl-2-furyl)-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.83246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9504534
• LogD (pH = 7.4): 2.0899165
• Log P: 2.0920389
• 摩尔折射率: 99.4846 cm^3
• 极化性: 39.104546 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: 2.17
• LOG S: -3.84
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5