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

• ChemBase编号: 690053
• 分子式: C17H18ClFN2O6
• 平均质量: 400.7860232
• 单一同位素质量: 400.08374221
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(c(ccc1F)OC)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)OC
• InChI: InChI=1S/C17H18ClFN2O6/c1-21-14(23)10-11(15(21)24)17(6-22,16(25)27-3)20-13(10)9-7(19)4-5-8(26-2)12(9)18/h4-5,10-11,13,20,22H,6H2,1-3H3/t10-,11-,13-,17-/m1/s1
• InChIKey: ULEDCYVJFOQODG-YAMOITTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.909893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17179511
• LogD (pH = 7.4): 0.19362977
• Log P: 0.19391552
• 摩尔折射率: 90.6705 cm^3
• 极化性: 35.855656 Å^3
• 极化表面积: 105.17 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: 2
• Log P: 0.55
• LOG S: -2.59
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5