5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase ID: 786322
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccccc2)O)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H21N3O3/c24-19-17(20(25)23-11-14-6-4-5-7-15(14)12-23)10-21-18(22-19)13-26-16-8-2-1-3-9-16/h1-5,8-10,14-15H,6-7,11-13H2,(H,21,22,24)/t14-,15+
• InChIKey: VKYNHJHMVFJIKN-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• Synonyms: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5665045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4971097
• LogD (pH = 7.4): 3.496826
• Log P: 3.4971135
• Molar Refractivity: 99.4756 cm^3
• Polarizability: 37.136814 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.45
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4