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

• ChemBase编号: 732100
• 分子式: C17H21N7O4
• 平均质量: 387.39314
• 单一同位素质量: 387.16550219
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@@H](c2ncnn2CC)N[C@]1(C(=O)OC)Cc1nc[nH]c1
• Canonical SMILES: CCn1ncnc1[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(Cc1c[nH]cn1)C(=O)OC
• InChI: InChI=1S/C17H21N7O4/c1-4-24-13(20-8-21-24)12-10-11(15(26)23(2)14(10)25)17(22-12,16(27)28-3)5-9-6-18-7-19-9/h6-8,10-12,22H,4-5H2,1-3H3,(H,18,19)/t10-,11-,12+,17-/m1/s1
• InChIKey: CCHHBYQUBVNDSL-YXPOGWMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.068695
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2483108
• LogD (pH = 7.4): -1.5067737
• Log P: -1.457066
• 摩尔折射率: 106.8666 cm^3
• 极化性: 36.96365 Å^3
• 极化表面积: 135.1 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: -1.84
• LOG S: -1.76
• 极化表面积: 135.1 Å^2
• 可自由旋转的化学键: 6