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

• ChemBase编号: 479838
• 分子式: C17H19ClN2O6
• 平均质量: 382.79556
• 单一同位素质量: 382.09316402
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(c(cc(c1)Cl)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C17H19ClN2O6/c1-20-15(21)10-11(16(20)22)13(17(23)26-4)19-12(10)8-5-7(18)6-9(24-2)14(8)25-3/h5-6,10-13,19H,1-4H3/t10-,11+,12-,13-/m1/s1
• InChIKey: OMHCALCGHFSWNM-YVECIDJPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(5-chloro-2,3-dimethoxyphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(5-chloro-2,3-dimethoxyphenyl)-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(5-chloro-2,3-dimethoxyphenyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.081462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34591517
• LogD (pH = 7.4): 0.505225
• Log P: 0.5076864
• 摩尔折射率: 90.6603 cm^3
• 极化性: 36.08735 Å^3
• 极化表面积: 94.17 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: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.79
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5