1-[(2R)-oxolane-2-carbonyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 348790
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)[C@@H]2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)[C@H]1CCCO1
• InChI: InChI=1S/C22H26N4O2/c27-22(19-10-5-15-28-19)26-13-11-25(12-14-26)21-17-8-4-9-18(17)23-20(24-21)16-6-2-1-3-7-16/h1-3,6-7,19H,4-5,8-15H2/t19-/m1/s1
• InChIKey: VKTQPAOSRXSKMA-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-oxolane-2-carbonyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(2R)-oxolane-2-carbonyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 2-phenyl-4-{4-[(2R)-tetrahydrofuran-2-ylcarbonyl]piperazin-1-yl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1839738
• LogD (pH = 7.4): 3.5588384
• Log P: 3.5665462
• 摩尔折射率: 119.3939 cm^3
• 极化性: 41.602943 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3