1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 508958
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C1(CN(Cc2cnc(nc2)C2CCCCC2)CC1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)Cc1cnc(nc1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c25-21(19-9-5-2-6-10-19)11-12-24(16-21)15-17-13-22-20(23-14-17)18-7-3-1-4-8-18/h2,5-6,9-10,13-14,18,25H,1,3-4,7-8,11-12,15-16H2
• InChIKey: BLGPUAVQXXPTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6790342
• LogD (pH = 7.4): 2.4654644
• Log P: 3.2619112
• Molar Refractivity: 100.4527 cm^3
• Polarizability: 39.00402 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.52
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4