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

• ChemBase编号: 486538
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@@H](c1nc(oc1C)c1ccccc1)N[C@]2(C(=O)OC)CC
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H23N3O5/c1-5-21(20(27)28-4)14-13(18(25)24(3)19(14)26)16(23-21)15-11(2)29-17(22-15)12-9-7-6-8-10-12/h6-10,13-14,16,23H,5H2,1-4H3/t13-,14-,16+,21-/m1/s1
• InChIKey: ZVNYYUIZZIDKQR-BEZKYQLSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.653398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4739839
• LogD (pH = 7.4): 1.5727403
• Log P: 1.5741566
• 摩尔折射率: 112.68 cm^3
• 极化性: 40.757793 Å^3
• 极化表面积: 101.74 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: 1
• Log P: 1.53
• LOG S: -3.41
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5