(7S,8aS)-7-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 734873
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(c3oc(cc3)CO)ncc1)C2
• Canonical SMILES: OCc1ccc(o1)c1nccn1[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H18N4O4/c1-18-8-14(22)20-7-10(6-12(20)16(18)23)19-5-4-17-15(19)13-3-2-11(9-21)24-13/h2-5,10,12,21H,6-9H2,1H3/t10-,12-/m0/s1
• InChIKey: JIZNWBJVNRGFKJ-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-7-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-7-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-7-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.705431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5401881
• LogD (pH = 7.4): -1.4596134
• Log P: -1.458461
• 摩尔折射率: 93.8387 cm^3
• 极化性: 32.519264 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.84
• LOG S: -0.49
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3