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

• ChemBase ID: 849196
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(4-fluorophenyl)-2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(4-fluorophenyl)-2-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.032358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0020276
• LogD (pH = 7.4): 0.7038488
• Log P: 1.4904126
• Molar Refractivity: 103.3213 cm^3
• Polarizability: 38.579876 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -3.81
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4