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

• ChemBase编号: 665646
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1c(OCc2ccccc2)cccc1)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-22-20(24)17-12-23(13-18(17)21(22)25)11-16-9-5-6-10-19(16)26-14-15-7-3-2-4-8-15/h2-10,17-18H,11-14H2,1H3/t17-,18+
• InChIKey: OIQHSILZIWJJMM-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.257504
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6216494
• LogD (pH = 7.4): 1.12532
• Log P: 2.2732334
• 摩尔折射率: 99.0304 cm^3
• 极化性: 38.51411 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5