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

• ChemBase编号: 431804
• 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)C)c1oc(c(c1)C)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1oc(c(c1)C)C
• InChI: InChI=1S/C21H22N2O5/c1-11-10-14(28-12(11)2)17-15-16(21(3,22-17)20(26)27-4)19(25)23(18(15)24)13-8-6-5-7-9-13/h5-10,15-17,22H,1-4H3/t15-,16-,17-,21-/m1/s1
• InChIKey: ZHQIXSKUFBOJNM-BZLDKRAPSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 88.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.896176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9810646
• LogD (pH = 7.4): 2.0814786
• Log P: 2.082938
• 摩尔折射率: 100.0018 cm^3
• 极化性: 39.028557 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4