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

• ChemBase ID: 552356
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1([nH]c(=O)cc(n1)COc1ccccc1)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)c1nc(COc2ccccc2)cc(=O)[nH]1
• InChI: InChI=1S/C22H23N3O3/c26-19-9-10-25(14-19)13-16-5-4-6-17(11-16)22-23-18(12-21(27)24-22)15-28-20-7-2-1-3-8-20/h1-8,11-12,19,26H,9-10,13-15H2,(H,23,24,27)/t19-/m0/s1
• InChIKey: BATSYTDNJWYWSQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.76772666
• LogD (pH = 7.4): 0.9880502
• Log P: 1.7068945
• Molar Refractivity: 109.0445 cm^3
• Polarizability: 41.37907 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -3.41
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6