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

• ChemBase编号: 457703
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)Cc1ccc(cc1)O)c1ncc[nH]1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1ncc[nH]1)(Cc1ccc(cc1)O)C(=O)OC
• InChI: InChI=1S/C20H22N4O5/c1-3-24-17(26)13-14(18(24)27)20(19(28)29-2,10-11-4-6-12(25)7-5-11)23-15(13)16-21-8-9-22-16/h4-9,13-15,23,25H,3,10H2,1-2H3,(H,21,22)/t13-,14-,15+,20-/m1/s1
• InChIKey: NLBFUEDZBUMCGB-GXNBUGAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503448
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.13114591
• LogD (pH = 7.4): 0.44357398
• Log P: 0.4682048
• 摩尔折射率: 101.3478 cm^3
• 极化性: 39.788242 Å^3
• 极化表面积: 124.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.12
• LOG S: -2.93
• 极化表面积: 124.62 Å^2
• 可自由旋转的化学键: 6