2-(2-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenyl)-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 752609
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1c1nc(CC(C)C)cc(=O)[nH]1
• InChI: InChI=1S/C22H29N3O2/c1-14(2)9-16-10-21(27)24-22(23-16)20-6-4-3-5-15(20)13-25-17-7-8-18(25)12-19(26)11-17/h3-6,10,14,17-19,26H,7-9,11-13H2,1-2H3,(H,23,24,27)/t17-,18+,19+
• InChIKey: BVFUDRFOCDYMJZ-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenyl)-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenyl)-6-(2-methylpropyl)-3H-pyrimidin-4-one
• 别名: 2-(2-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}phenyl)-6-isobutylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.770435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.652185
• LogD (pH = 7.4): 0.89502186
• Log P: 2.0153997
• 摩尔折射率: 108.6613 cm^3
• 极化性: 41.429985 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5