(8aS)-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 541354
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1nc2n(c1)cccc2C
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CCC2)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H18N4O2/c1-11-4-2-6-18-8-12(17-15(11)18)9-19-10-14(21)20-7-3-5-13(20)16(19)22/h2,4,6,8,13H,3,5,7,9-10H2,1H3/t13-/m0/s1
• InChIKey: NYESFZNIEOZXHG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.224354
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7411094
• LogD (pH = 7.4): -0.06406541
• Log P: -0.03979059
• 摩尔折射率: 81.6967 cm^3
• 极化性: 30.765299 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.43
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2