6-tert-butyl-2-(2-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 400041
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2C[C@H](O)CCC2)cccc1
• Canonical SMILES: O[C@@H]1CCCN(C1)Cc1ccccc1c1[nH]c(=O)cc(n1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)17-11-18(25)22-19(21-17)16-9-5-4-7-14(16)12-23-10-6-8-15(24)13-23/h4-5,7,9,11,15,24H,6,8,10,12-13H2,1-3H3,(H,21,22,25)/t15-/m1/s1
• InChIKey: RMIDCDQTGZSTNW-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-(2-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-2-(2-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-tert-butyl-2-(2-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.179586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39319685
• LogD (pH = 7.4): 1.3387042
• Log P: 2.1656568
• 摩尔折射率: 101.2792 cm^3
• 极化性: 38.474995 Å^3
• 极化表面积: 64.93 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: 2.11
• LOG S: -3.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4