methyl (1R,3S,3aR,6aS)-1-ethyl-3-(8-hydroxyquinolin-2-yl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 401278
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1nc2c(O)cccc2cc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H21N3O5/c1-4-20(19(27)28-3)14-13(17(25)23(2)18(14)26)16(22-20)11-9-8-10-6-5-7-12(24)15(10)21-11/h5-9,13-14,16,22,24H,4H2,1-3H3/t13-,14-,16-,20-/m1/s1
• InChIKey: OASJQIVMLCVENI-NOAAKOMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-ethyl-3-(8-hydroxyquinolin-2-yl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-ethyl-3-(8-hydroxyquinolin-2-yl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-ethyl-3-(8-hydroxyquinolin-2-yl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.310837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0642309
• LogD (pH = 7.4): 1.2535437
• Log P: 1.262023
• 摩尔折射率: 97.6215 cm^3
• 极化性: 39.937595 Å^3
• 极化表面积: 108.83 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: 1.47
• LOG S: -2.67
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 4