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

• ChemBase编号: 451408
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1cc(c(cc1)OC)COCC)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H24N2O4/c1-4-24-11-13-7-12(5-6-16(13)23-3)8-20-9-14-15(10-20)18(22)19(2)17(14)21/h5-7,14-15H,4,8-11H2,1-3H3/t14-,15+
• InChIKey: WNGNSAHZFCYWTB-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.257563
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1184428
• LogD (pH = 7.4): -0.37261778
• Log P: 0.7813449
• 摩尔折射率: 90.7335 cm^3
• 极化性: 35.153122 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6