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

• ChemBase编号: 659222
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@]2(C(=O)OC)C)c1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H22N2O5/c1-22(21(28)29-2)17-16(18(23-22)14-8-10-15(25)11-9-14)19(26)24(20(17)27)12-13-6-4-3-5-7-13/h3-11,16-18,23,25H,12H2,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: FSYFWCCWCTWHPP-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4867979
• LogD (pH = 7.4): 2.053766
• Log P: 2.0726578
• 摩尔折射率: 104.2359 cm^3
• 极化性: 41.072342 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: 2.14
• LOG S: -3.32
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5