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

• ChemBase编号: 560650
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1cc(c(c(c1)OC)OC)Cl)C
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C16H19ClN2O4/c1-18-15(20)10-7-19(8-11(10)16(18)21)6-9-4-12(17)14(23-3)13(5-9)22-2/h4-5,10-11H,6-8H2,1-3H3/t10-,11+
• InChIKey: GQTJVOJIDHPJFW-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-(3-chloro-4,5-dimethoxybenzyl)-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): -1.1383013
• LogD (pH = 7.4): 0.55207866
• Log P: 0.99513364
• 摩尔折射率: 85.6858 cm^3
• 极化性: 33.41058 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4