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

• ChemBase编号: 576178
• 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)C)[C@@H](N[C@@H]2c1c(OCc2ccccc2)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H22N2O5/c1-24-20(25)16-17(21(24)26)19(22(27)28-2)23-18(16)14-10-6-7-11-15(14)29-12-13-8-4-3-5-9-13/h3-11,16-19,23H,12H2,1-2H3/t16-,17+,18-,19-/m1/s1
• InChIKey: DQFLPIWNAINFNX-FCGDIQPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5266616
• LogD (pH = 7.4): 1.7813451
• Log P: 1.7857862
• 摩尔折射率: 104.0049 cm^3
• 极化性: 41.140804 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: 2.18
• LOG S: -3.93
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6