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

• ChemBase编号: 743823
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C23H31N3O2/c1-22(2)10-19-11-23(3,14-22)15-26(19)12-16-6-5-7-17(8-16)21-24-18(13-28-4)9-20(27)25-21/h5-9,19H,10-15H2,1-4H3,(H,24,25,27)/t19-,23-/m1/s1
• InChIKey: DRQOSCYLVBPSQK-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-2-(3-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(methoxymethyl)-2-(3-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(methoxymethyl)-2-(3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.988728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1330082
• LogD (pH = 7.4): 0.97296685
• Log P: 2.2550402
• 摩尔折射率: 113.2519 cm^3
• 极化性: 43.345936 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 3.48
• LOG S: -4.96
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5