(3aR,6aS)-5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 620904
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C14H20N4O3/c1-16-13(19)10-7-17(8-11(10)14(16)20)9-12-15-3-4-18(12)5-6-21-2/h3-4,10-11H,5-9H2,1-2H3/t10-,11+
• InChIKey: ZAFLLVCWMVETKS-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.253565
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8042219
• LogD (pH = 7.4): -1.3885037
• Log P: -1.1621716
• 摩尔折射率: 76.1766 cm^3
• 极化性: 29.42211 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.35
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5