1-(propan-2-yl)-4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 538686
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12c(N3CCN(C(=O)C4CN(C(=O)C4)C(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H23N7O2/c1-11(2)24-8-12(7-13(24)25)17(26)23-5-3-22(4-6-23)16-14-15(19-9-18-14)20-10-21-16/h9-12H,3-8H2,1-2H3,(H,18,19,20,21)
• InChIKey: UDOXOHFBJHMTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-isopropyl-4-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.839063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6091107
• LogD (pH = 7.4): -0.50530213
• Log P: -0.50058156
• 摩尔折射率: 96.413 cm^3
• 极化性: 36.449043 Å^3
• 极化表面积: 98.32 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: 0.13
• LOG S: -3.23
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3