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

• ChemBase编号: 849482
• 分子式: C19H19N3O5S
• 平均质量: 401.43626
• 单一同位素质量: 401.10454172
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccc(cc1)O)c1nccs1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccc(cc2)O)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1nccs1
• InChI: InChI=1S/C19H19N3O5S/c1-22-16(24)12-13(17(22)25)19(18(26)27-2,9-10-3-5-11(23)6-4-10)21-14(12)15-20-7-8-28-15/h3-8,12-14,21,23H,9H2,1-2H3/t12-,13-,14+,19-/m1/s1
• InChIKey: LZKNREWWLZONMY-VYGYDYRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.84457546
• LogD (pH = 7.4): 0.8846893
• Log P: 0.88865966
• 摩尔折射率: 98.8528 cm^3
• 极化性: 38.949413 Å^3
• 极化表面积: 108.83 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: 7
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.94
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 5