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

• ChemBase编号: 358130
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N2O5/c1-20(2,27)11-10-12-6-8-13(9-7-12)16-14-15(18(25)23(4)17(14)24)21(3,22-16)19(26)28-5/h6-9,14-16,22,27H,1-5H3/t14-,15-,16-,21-/m1/s1
• InChIKey: GTDJAWGMNZOMDF-WSOZGMELSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[4-(3-hydroxy-3-methylbut-1-yn-1-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-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.680429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46332425
• LogD (pH = 7.4): 1.0397497
• Log P: 1.0553961
• 摩尔折射率: 99.1472 cm^3
• 极化性: 39.61312 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.53
• LOG S: -2.45
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5