(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 533396
• 分子式: C15H16F2N2O3
• 平均质量: 310.2959464
• 单一同位素质量: 310.11289882
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1c(c(ccc1OC)F)F)C
• Canonical SMILES: COc1ccc(c(c1CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)F)F
• InChI: InChI=1S/C15H16F2N2O3/c1-18-14(20)8-5-19(6-9(8)15(18)21)7-10-12(22-2)4-3-11(16)13(10)17/h3-4,8-9H,5-7H2,1-2H3/t8-,9+
• InChIKey: YWMYFQDILAWJPJ-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-(2,3-difluoro-6-methoxybenzyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.257439
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7998372
• LogD (pH = 7.4): 0.6476494
• Log P: 0.8341641
• 摩尔折射率: 74.8506 cm^3
• 极化性: 28.425869 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3