(3R,4R)-4-(morpholin-4-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 583679
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-20-15-26(10-9-19(20)25-11-13-28-14-12-25)22-17-7-4-8-18(17)23-21(24-22)16-5-2-1-3-6-16/h1-3,5-6,19-20,27H,4,7-15H2/t19-,20-/m1/s1
• InChIKey: QHLUSPNXITVNIT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2739841
• LogD (pH = 7.4): 2.983622
• Log P: 3.1431935
• 摩尔折射率: 120.9556 cm^3
• 极化性: 42.54143 Å^3
• 极化表面积: 61.72 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: 1.77
• LOG S: -2.48
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3