N-(2-oxopyrrolidin-3-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 742859
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2C(=O)NCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCNC1=O
• InChI: InChI=1S/C23H27N5O2/c29-22(26-19-9-12-24-23(19)30)16-10-13-28(14-11-16)21-17-7-4-8-18(17)25-20(27-21)15-5-2-1-3-6-15/h1-3,5-6,16,19H,4,7-14H2,(H,24,30)(H,26,29)
• InChIKey: LPPZEDQCYJENHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopyrrolidin-3-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2-oxopyrrolidin-3-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-oxopyrrolidin-3-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.449098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2531524
• LogD (pH = 7.4): 2.6415555
• Log P: 2.6496825
• 摩尔折射率: 125.8789 cm^3
• 极化性: 43.963722 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.77
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4