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

• ChemBase编号: 708955
• 分子式: C18H21FN2O5
• 平均质量: 364.3681432
• 单一同位素质量: 364.14345
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1cc(cc(c1)C)F)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cc(C)cc(c1)F)(CO)C(=O)OC
• InChI: InChI=1S/C18H21FN2O5/c1-4-21-15(23)12-13(16(21)24)18(8-22,17(25)26-3)20-14(12)10-5-9(2)6-11(19)7-10/h5-7,12-14,20,22H,4,8H2,1-3H3/t12-,13-,14-,18-/m1/s1
• InChIKey: MCQCOLHQCCWXOF-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40467158
• LogD (pH = 7.4): 0.6143205
• Log P: 0.61777145
• 摩尔折射率: 89.1923 cm^3
• 极化性: 34.883907 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.99
• LOG S: -2.7
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5