(3S,4S)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 643431
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)c1c(C)cccc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O/c1-16-7-3-4-8-18(16)21-22-11-17(12-23-21)13-24-14-19(20(26)15-24)25-9-5-2-6-10-25/h3-4,7-8,11-12,19-20,26H,2,5-6,9-10,13-15H2,1H3/t19-,20-/m0/s1
• InChIKey: QMPXDTGHHMRRKC-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41812027
• LogD (pH = 7.4): 1.2682974
• Log P: 2.8819804
• Molar Refractivity: 115.5421 cm^3
• Polarizability: 41.22797 Å^3
• Polar Surface Area: 52.49 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: 2.06
• LOG S: -2.52
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4