2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2-fluorophenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 676848
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H22FN3O/c24-20-4-2-1-3-19(20)21-12-22(28)26-23(25-21)17-8-5-15(6-9-17)13-27-14-16-7-10-18(27)11-16/h1-6,8-9,12,16,18H,7,10-11,13-14H2,(H,25,26,28)/t16-,18-/m0/s1
• InChIKey: NSCVQISZVDLHHC-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2-fluorophenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2-fluorophenyl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-(2-fluorophenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.708166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17780584
• LogD (pH = 7.4): 1.5390395
• Log P: 2.6619499
• 摩尔折射率: 109.0146 cm^3
• 极化性: 40.90949 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4