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

• ChemBase编号: 725387
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c(=O)cc1C1CCOCC1)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2)C1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c26-21-12-20(17-7-9-27-10-8-17)23-22(24-21)18-4-1-15(2-5-18)13-25-14-16-3-6-19(25)11-16/h1-2,4-5,12,16-17,19H,3,6-11,13-14H2,(H,23,24,26)/t16-,19-/m0/s1
• InChIKey: LHGXEUTZAUSMDY-LPHOPBHVSA-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-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(oxan-4-yl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-(tetrahydro-2H-pyran-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.923998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0067847
• LogD (pH = 7.4): 0.33495712
• Log P: 1.5748652
• 摩尔折射率: 107.4791 cm^3
• 极化性: 40.77256 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 1.81
• LOG S: -3.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4