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

• ChemBase编号: 862239
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)c1ccccc1)[C@@H](N[C@@H]2c1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C21H20N2O4/c1-12-8-6-7-11-14(12)17-15-16(18(22-17)21(26)27-2)20(25)23(19(15)24)13-9-4-3-5-10-13/h3-11,15-18,22H,1-2H3/t15-,16+,17-,18-/m1/s1
• InChIKey: SLQQSOOVHAQLHB-XMTFNYHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.233947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7606621
• LogD (pH = 7.4): 2.3728292
• Log P: 2.3903642
• 摩尔折射率: 97.7479 cm^3
• 极化性: 38.521812 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.47
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4