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

• ChemBase编号: 597679
• 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@]2(C(=O)OC)C)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C16H16Cl2N2O4/c1-16(15(23)24-3)11-10(13(21)20(2)14(11)22)12(19-16)8-6-7(17)4-5-9(8)18/h4-6,10-12,19H,1-3H3/t10-,11-,12-,16-/m1/s1
• InChIKey: GJLRCPNVXJKTSO-DSZLRUIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7831955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6695999
• LogD (pH = 7.4): 1.8568436
• Log P: 1.8598394
• 摩尔折射率: 87.252 cm^3
• 极化性: 34.745285 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3