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

• ChemBase编号: 434506
• 分子式: C15H13ClF2N2O4
• 平均质量: 358.7245264
• 单一同位素质量: 358.05319103
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(c(c(cc1)F)Cl)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C15H13ClF2N2O4/c1-20-13(21)7-8(14(20)22)12(15(23)24-2)19-11(7)5-3-4-6(17)9(16)10(5)18/h3-4,7-8,11-12,19H,1-2H3/t7-,8+,11-,12-/m1/s1
• InChIKey: IULQIQSOAHBSLX-IWXIMVSXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9775242
• LogD (pH = 7.4): 1.1065133
• Log P: 1.1084328
• 摩尔折射率: 78.1667 cm^3
• 极化性: 30.628084 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: 1.49
• LOG S: -3.09
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3