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

• ChemBase编号: 755309
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccc(cc1)O)c1oc(cc1)C
• Canonical SMILES: COC(=O)[C@]1(Cc2ccc(cc2)O)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(o1)C
• InChI: InChI=1S/C21H22N2O6/c1-11-4-9-14(29-11)17-15-16(19(26)23(2)18(15)25)21(22-17,20(27)28-3)10-12-5-7-13(24)8-6-12/h4-9,15-17,22,24H,10H2,1-3H3/t15-,16-,17-,21-/m1/s1
• InChIKey: HMWAOICUPITLEB-BZLDKRAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1232507
• LogD (pH = 7.4): 1.2588396
• Log P: 1.2643192
• 摩尔折射率: 101.7829 cm^3
• 极化性: 39.761467 Å^3
• 极化表面积: 109.08 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: 1.43
• LOG S: -2.75
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 5