(8aS)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 650163
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CCC2)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C17H24N4O2/c22-16-11-19(17(23)15-7-4-8-20(15)16)10-14-9-18-12-21(14)13-5-2-1-3-6-13/h9,12-13,15H,1-8,10-11H2/t15-/m0/s1
• InChIKey: HQAQXWKZZVYBFY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-[(3-cyclohexylimidazol-4-yl)methyl]-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.225267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06564805
• LogD (pH = 7.4): 0.37293443
• Log P: 0.40349022
• 摩尔折射率: 86.0425 cm^3
• 极化性: 33.100014 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3