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

• ChemBase编号: 761727
• 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)C)[C@H](N[C@]2(C(=O)OC)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C17H19FN2O5/c1-17(16(23)25-4)12-11(14(21)20(2)15(12)22)13(19-17)9-6-5-8(24-3)7-10(9)18/h5-7,11-13,19H,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: KVYUWWLAADGJOX-HPTBWKMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.781264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41956598
• LogD (pH = 7.4): 0.63324565
• Log P: 0.6367808
• 摩尔折射率: 84.322 cm^3
• 极化性: 33.185375 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4