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

• ChemBase编号: 522037
• 分子式: C14H16N2O6
• 平均质量: 308.28664
• 单一同位素质量: 308.10083624
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1cocc1)(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)c1cocc1
• InChI: InChI=1S/C14H16N2O6/c1-16-11(18)8-9(12(16)19)14(6-17,13(20)21-2)15-10(8)7-3-4-22-5-7/h3-5,8-10,15,17H,6H2,1-2H3/t8-,9-,10-,14-/m1/s1
• InChIKey: HSPHPNJBNWXBHW-NZHONMPCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3501331
• LogD (pH = 7.4): -1.2562529
• Log P: -1.2549143
• 摩尔折射率: 71.6995 cm^3
• 极化性: 28.534645 Å^3
• 极化表面积: 109.08 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: -1.01
• LOG S: -1.9
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 4