6-(4-fluorophenyl)-2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 849196
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c22-17-7-5-15(6-8-17)19-11-20(27)24-21(23-19)16-3-1-14(2-4-16)12-25-10-9-18(26)13-25/h1-8,11,18,26H,9-10,12-13H2,(H,23,24,27)/t18-/m0/s1
• InChIKey: DSBHKQJXOUKKEB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(4-fluorophenyl)-2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.032358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0020276
• LogD (pH = 7.4): 0.7038488
• Log P: 1.4904126
• 摩尔折射率: 103.3213 cm^3
• 极化性: 38.579876 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.28
• LOG S: -3.81
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4