(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1,4,5,6-tetrahydropyrimidine-4,6-dione

• ChemBase编号: 3280
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1=C(O)NC(=O)[C@](C1=O)(N1CCC(CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CCN(CC1)[C@@]1(C(=O)NC(=NC1=O)O)c1ccccc1
• InChI: InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)
• InChIKey: IPBPOBHSNJFRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC传统名: (5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1H-pyrimidine-4,6-dione
• 别名: 2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione

登记号

• PubChem SID: 46507461; 160966722
• PubChem CID: 446505

理论计算性质

JChem

• Acid pKa: 6.601901
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.93731654
• LogD (pH = 7.4): 0.16283798
• Log P: 0.91203874
• 摩尔折射率: 87.1591 cm^3
• 极化性: 33.761543 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.89
• LOG S: -2.81
• 溶解度: 5.18e-01 g/l

详细说明

DrugBank - DB03622

Drug information: experimental