(3aR,6aS)-5-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 412211
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1ccc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H22N2O3/c1-19(2,24)9-8-13-4-6-14(7-5-13)10-21-11-15-16(12-21)18(23)20(3)17(15)22/h4-7,15-16,24H,10-12H2,1-3H3/t15-,16+
• InChIKey: ZJWFDSHMWNCNDZ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 13.715967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0157979
• LogD (pH = 7.4): -0.36368456
• Log P: 1.1100774
• 摩尔折射率: 89.4594 cm^3
• 极化性: 35.130165 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.17
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4