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

• ChemBase编号: 678092
• 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)C)c1cc(c2occc2)ccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H20N2O5/c1-20(19(25)26-3)15-14(17(23)22(2)18(15)24)16(21-20)12-7-4-6-11(10-12)13-8-5-9-27-13/h4-10,14-16,21H,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: UIGIWJZPAMCWTQ-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7160751
• LogD (pH = 7.4): 1.3410015
• Log P: 1.3592222
• 摩尔折射率: 95.1695 cm^3
• 极化性: 38.680508 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4