2-(3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 358960
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN2C[C@H]3[C@](CC2)(O)CCCC3)ccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1F)c1cccc(c1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H26FN3O2/c1-14-18(22)20(26)24-19(23-14)16-6-4-5-15(11-16)12-25-10-9-21(27)8-3-2-7-17(21)13-25/h4-6,11,17,27H,2-3,7-10,12-13H2,1H3,(H,23,24,26)/t17-,21-/m0/s1
• InChIKey: CDKBSIPZHNIJTK-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}phenyl)-5-fluoro-6-methyl-3H-pyrimidin-4-one
• 别名: 5-fluoro-2-(3-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.281469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5907123
• LogD (pH = 7.4): 0.85520047
• Log P: 1.0458788
• 摩尔折射率: 104.6866 cm^3
• 极化性: 39.29187 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.44
• LOG S: -4.0
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3