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

• ChemBase编号: 752919
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@@H](c1c(nc([nH]1)CC)C)N[C@]2(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1[nH]c(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C21H24N4O4/c1-5-13-22-11(2)16(23-13)17-14-15(19(27)25(3)18(14)26)21(24-17,20(28)29-4)12-9-7-6-8-10-12/h6-10,14-15,17,24H,5H2,1-4H3,(H,22,23)/t14-,15-,17+,21-/m1/s1
• InChIKey: SBBGMIAQTRFONF-ODEMNLNRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.765603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40762803
• LogD (pH = 7.4): 0.6679992
• Log P: 0.7759172
• 摩尔折射率: 103.9978 cm^3
• 极化性: 40.827843 Å^3
• 极化表面积: 104.39 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: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.89
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5