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

• ChemBase编号: 662689
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1([nH]c(=O)cc(n1)COc1ccccc1)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: O=c1cc(COc2ccccc2)nc([nH]1)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C24H25N3O2/c28-23-13-20(16-29-22-4-2-1-3-5-22)25-24(26-23)19-9-6-17(7-10-19)14-27-15-18-8-11-21(27)12-18/h1-7,9-10,13,18,21H,8,11-12,14-16H2,(H,25,26,28)/t18-,21-/m0/s1
• InChIKey: WYWNJMFOGYDANM-RXVVDRJESA-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-(phenoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(phenoxymethyl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-(phenoxymethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.913315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21605322
• LogD (pH = 7.4): 1.5589322
• Log P: 2.7933173
• 摩尔折射率: 114.7378 cm^3
• 极化性: 43.72167 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.82
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6