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

• ChemBase编号: 498846
• 分子式: C16H16Cl2N2O4
• 平均质量: 371.21524
• 单一同位素质量: 370.04871236
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1cc(c(c(c1)Cl)C)Cl)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)c(c(c1)Cl)C
• InChI: InChI=1S/C16H16Cl2N2O4/c1-6-8(17)4-7(5-9(6)18)12-10-11(13(19-12)16(23)24-3)15(22)20(2)14(10)21/h4-5,10-13,19H,1-3H3/t10-,11+,12-,13-/m1/s1
• InChIKey: HHVZOBZJHBLOKD-YVECIDJPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.5380133
• LogD (pH = 7.4): 1.9322222
• Log P: 1.940495
• 摩尔折射率: 87.5799 cm^3
• 极化性: 34.673077 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.085706
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1