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

• ChemBase编号: 735336
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(sc2c1cccc2)C)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H20N2O5S/c1-9-12(10-6-4-5-7-11(10)27-9)15-13-14(17(24)21(2)16(13)23)19(8-22,20-15)18(25)26-3/h4-7,13-15,20,22H,8H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: DTKCNARRNNUECQ-DEXNDLTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6911485
• LogD (pH = 7.4): 1.117379
• Log P: 1.1267258
• 摩尔折射率: 97.5825 cm^3
• 极化性: 39.4413 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.14
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4