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

• ChemBase编号: 722216
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c2c(c(cc1)OC)cccc2)(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)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C21H22N2O6/c1-23-18(25)15-16(19(23)26)21(10-24,20(27)29-3)22-17(15)13-8-9-14(28-2)12-7-5-4-6-11(12)13/h4-9,15-17,22,24H,10H2,1-3H3/t15-,16-,17-,21-/m1/s1
• InChIKey: OZKWKRIANQVTAG-BZLDKRAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9128685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0070668412
• LogD (pH = 7.4): 0.42702255
• Log P: 0.43664566
• 摩尔折射率: 102.0995 cm^3
• 极化性: 41.51526 Å^3
• 极化表面积: 105.17 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: 0.91
• LOG S: -2.88
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5