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

• ChemBase编号: 759287
• 分子式: C17H19FN2O5
• 平均质量: 350.3415632
• 单一同位素质量: 350.12779994
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)CC)[C@@H](N[C@@H]2c1c(c(OC)ccc1)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)CC)c1cccc(c1F)OC
• InChI: InChI=1S/C17H19FN2O5/c1-4-20-15(21)10-11(16(20)22)14(17(23)25-3)19-13(10)8-6-5-7-9(24-2)12(8)18/h5-7,10-11,13-14,19H,4H2,1-3H3/t10-,11+,13-,14-/m1/s1
• InChIKey: FJVMGJHOKWVMNK-ZMJPVWNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38753796
• LogD (pH = 7.4): 0.55814946
• Log P: 0.5608229
• 摩尔折射率: 84.3573 cm^3
• 极化性: 33.185738 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: 1.02
• LOG S: -2.63
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5