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

• ChemBase编号: 721661
• 分子式: C16H20N4O6
• 平均质量: 364.3532
• 单一同位素质量: 364.13828438
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1c(nc[nH]1)C
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1[nH]cnc1C
• InChI: InChI=1S/C16H20N4O6/c1-7-11(18-6-17-7)12-9-10(14(23)20(2)13(9)22)16(19-12,15(24)26-4)5-8(21)25-3/h6,9-10,12,19H,5H2,1-4H3,(H,17,18)/t9-,10-,12+,16-/m1/s1
• InChIKey: PQVSIIWUTCCVJU-CDGODJOISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6658614
• LogD (pH = 7.4): -1.9529102
• Log P: -1.9112664
• 摩尔折射率: 85.8707 cm^3
• 极化性: 34.09521 Å^3
• 极化表面积: 130.69 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: 8
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.11
• 极化表面积: 130.69 Å^2
• 可自由旋转的化学键: 6