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

• ChemBase编号: 851040
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1cc2c(cc1OC)CCC2)(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)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H24N2O6/c1-22-17(24)14-15(18(22)25)20(9-23,19(26)28-3)21-16(14)12-7-10-5-4-6-11(10)8-13(12)27-2/h7-8,14-16,21,23H,4-6,9H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: SASNPIYJVCLPMC-AXHMDWHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-3-(6-methoxy-2,3-dihydro-1H-inden-5-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-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-1-(hydroxymethyl)-3-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.911281
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32724577
• LogD (pH = 7.4): 0.4529905
• Log P: 0.45485446
• 摩尔折射率: 98.5305 cm^3
• 极化性: 38.722187 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: 0.75
• LOG S: -2.67
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5