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

• ChemBase编号: 840295
• 分子式: C18H20F2N2O5
• 平均质量: 382.3586064
• 单一同位素质量: 382.13402819
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc(c(c(c1)F)OC)F
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C18H20F2N2O5/c1-5-18(17(25)27-4)12-11(15(23)22(2)16(12)24)13(21-18)8-6-9(19)14(26-3)10(20)7-8/h6-7,11-13,21H,5H2,1-4H3/t11-,12-,13-,18-/m1/s1
• InChIKey: XQUCLTMEBXJOBY-JJFYZRJRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.710011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8962701
• LogD (pH = 7.4): 1.2936302
• Log P: 1.3020052
• 摩尔折射率: 89.0624 cm^3
• 极化性: 34.79341 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.29
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5