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

• ChemBase编号: 646912
• 分子式: C18H21FN2O6
• 平均质量: 380.3675432
• 单一同位素质量: 380.13836462
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1c(cc(cc1)F)OC)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1ccc(cc1OC)F)(CO)C(=O)OC
• InChI: InChI=1S/C18H21FN2O6/c1-4-21-15(23)12-13(16(21)24)18(8-22,17(25)27-3)20-14(12)10-6-5-9(19)7-11(10)26-2/h5-7,12-14,20,22H,4,8H2,1-3H3/t12-,13-,14-,18-/m1/s1
• InChIKey: BTKAJTXFKCKJOQ-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13786493
• LogD (pH = 7.4): -0.05449492
• Log P: -0.0533212
• 摩尔折射率: 90.6143 cm^3
• 极化性: 35.68948 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6
• 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: -2.44
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6