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

• ChemBase编号: 730804
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CCCC)c1n(cnc1)C
• Canonical SMILES: CCCC[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)CC)c1cncn1C)C(=O)OC
• InChI: InChI=1S/C18H26N4O4/c1-5-7-8-18(17(25)26-4)13-12(15(23)22(6-2)16(13)24)14(20-18)11-9-19-10-21(11)3/h9-10,12-14,20H,5-8H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: ZYGGLOMRTGMJEO-UHQDVWGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-butyl-5-ethyl-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-butyl-5-ethyl-3-(3-methylimidazol-4-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-butyl-5-ethyl-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: 14.636971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14866154
• LogD (pH = 7.4): 0.40942574
• Log P: 0.44542497
• 摩尔折射率: 93.846 cm^3
• 极化性: 36.864216 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.67
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7