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

• ChemBase编号: 611608
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C19H24N2O5/c1-5-10-26-12-9-7-6-8-11(12)15-13-14(17(23)21(3)16(13)22)19(2,20-15)18(24)25-4/h6-9,13-15,20H,5,10H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: ZMJZEULBVQQKCS-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.781628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0721911
• LogD (pH = 7.4): 1.3679681
• Log P: 1.3734093
• 摩尔折射率: 93.3782 cm^3
• 极化性: 37.098476 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: 1.99
• LOG S: -3.52
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6