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

• ChemBase编号: 495037
• 分子式: C13H15N3O5S
• 平均质量: 325.3403
• 单一同位素质量: 325.0732416
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1nccs1)(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)c1nccs1
• InChI: InChI=1S/C13H15N3O5S/c1-16-10(18)6-7(11(16)19)13(5-17,12(20)21-2)15-8(6)9-14-3-4-22-9/h3-4,6-8,15,17H,5H2,1-2H3/t6-,7-,8+,13-/m1/s1
• InChIKey: ONRMDBACWFVVCD-DDBMDHPHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-3-(1,3-thiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-5-methyl-4,6-dioxo-3-(1,3-thiazol-2-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-1-(hydroxymethyl)-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: 13.860874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5207715
• LogD (pH = 7.4): -1.5111358
• Log P: -1.5110114
• 摩尔折射率: 73.7966 cm^3
• 极化性: 29.497015 Å^3
• 极化表面积: 108.83 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: 7
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.31
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 4