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

• ChemBase编号: 549408
• 分子式: C16H15ClF2N2O5
• 平均质量: 388.7505064
• 单一同位素质量: 388.06375571
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(c(ccc1F)F)Cl)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C16H15ClF2N2O5/c1-21-13(23)9-10(14(21)24)16(5-22,15(25)26-2)20-12(9)8-6(18)3-4-7(19)11(8)17/h3-4,9-10,12,20,22H,5H2,1-2H3/t9-,10-,12-,16-/m1/s1
• InChIKey: LBIYQRYYRDYODH-NKTGWMFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47593063
• LogD (pH = 7.4): 0.49405256
• Log P: 0.4942887
• 摩尔折射率: 84.4237 cm^3
• 极化性: 33.125195 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.73
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4