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

• ChemBase编号: 858308
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)c1ccccc1)C1CCOCC1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@](N[C@@H]2C1CCOCC1)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C21H26N2O5/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,14-7-5-4-6-8-14)22-17(15)13-9-11-28-12-10-13/h4-8,13,15-17,22H,3,9-12H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: BRAUWKLEVXRCSL-BZLDKRAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08729686
• LogD (pH = 7.4): 1.0282454
• Log P: 1.073537
• 摩尔折射率: 100.9359 cm^3
• 极化性: 40.06295 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 1.21
• LOG S: -3.05
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5