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

• ChemBase编号: 794892
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1sccc1C)c1ccccc1
• InChI: InChI=1S/C20H20N2O4S/c1-11-9-10-27-16(11)15-13-14(18(24)22(2)17(13)23)20(21-15,19(25)26-3)12-7-5-4-6-8-12/h4-10,13-15,21H,1-3H3/t13-,14-,15+,20-/m1/s1
• InChIKey: MTSAIVFDZZHLMS-GXNBUGAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.246833
• LogD (pH = 7.4): 2.4425528
• Log P: 2.445718
• 摩尔折射率: 99.4375 cm^3
• 极化性: 39.057003 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: 2.18
• LOG S: -3.87
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4