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

• ChemBase编号: 622305
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• 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)CC(C)C
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1[nH]c(nc1C)CC
• InChI: InChI=1S/C19H28N4O4/c1-7-11-20-10(4)14(21-11)15-12-13(17(25)23(5)16(12)24)19(22-15,8-9(2)3)18(26)27-6/h9,12-13,15,22H,7-8H2,1-6H3,(H,20,21)/t12-,13-,15+,19-/m1/s1
• InChIKey: CBDSWZYIFRTJIE-PITQQHRWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.647169
• LogD (pH = 7.4): 0.55000055
• Log P: 0.66236216
• 摩尔折射率: 97.8074 cm^3
• 极化性: 38.62577 Å^3
• 极化表面积: 104.39 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6