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

• ChemBase编号: 433374
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)c1n(cnc1)C
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cncn1C
• InChI: InChI=1S/C20H22N4O4/c1-23-11-21-10-13(23)16-14-15(18(26)24(2)17(14)25)20(22-16,19(27)28-3)9-12-7-5-4-6-8-12/h4-8,10-11,14-16,22H,9H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: ZEXBDPZTYNYRAT-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5459795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24743974
• LogD (pH = 7.4): 0.29777375
• Log P: 0.33328366
• 摩尔折射率: 99.9904 cm^3
• 极化性: 39.06856 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 0.27
• LOG S: -3.53
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5