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

• ChemBase编号: 374676
• 分子式: C19H23FN2O5
• 平均质量: 378.3947232
• 单一同位素质量: 378.15910007
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC)c1c(ccc(c1)F)OC
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cc(F)ccc1OC)(CC)C(=O)OC
• InChI: InChI=1S/C19H23FN2O5/c1-5-19(18(25)27-4)14-13(16(23)22(6-2)17(14)24)15(21-19)11-9-10(20)7-8-12(11)26-3/h7-9,13-15,21H,5-6H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: DJPMWETXGOIJLB-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2422963
• LogD (pH = 7.4): 1.5113319
• Log P: 1.5161111
• 摩尔折射率: 93.5946 cm^3
• 极化性: 36.833824 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6