methyl (1R,3S,3aR,6aS)-3-(2-hydroxy-5-methylphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 657359
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@]2(C(=O)OC)C)c1c(ccc(c1)C)O
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1cc(C)ccc1O
• InChI: InChI=1S/C22H22N2O5/c1-12-9-10-15(25)14(11-12)18-16-17(22(2,23-18)21(28)29-3)20(27)24(19(16)26)13-7-5-4-6-8-13/h4-11,16-18,23,25H,1-3H3/t16-,17-,18-,22-/m1/s1
• InChIKey: QAFOUDKXVQGUDT-OZQHCQBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4512585
• LogD (pH = 7.4): 2.453009
• Log P: 2.5195646
• 摩尔折射率: 104.4421 cm^3
• 极化性: 40.981956 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4