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

• ChemBase编号: 525267
• 分子式: C21H19FN2O5
• 平均质量: 398.3843632
• 单一同位素质量: 398.12779994
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@H]2C(=O)OC)c1c(cc(cc1)F)O)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1ccc(cc1O)F
• InChI: InChI=1S/C21H19FN2O5/c1-29-21(28)18-16-15(17(23-18)13-8-7-12(22)9-14(13)25)19(26)24(20(16)27)10-11-5-3-2-4-6-11/h2-9,15-18,23,25H,10H2,1H3/t15-,16+,17-,18-/m1/s1
• InChIKey: DQVVDWJVTAYENY-XMTFNYHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7675004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9469411
• LogD (pH = 7.4): 1.576224
• Log P: 1.6232501
• 摩尔折射率: 99.739 cm^3
• 极化性: 38.957417 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: 2.01
• LOG S: -3.24
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5