2-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid

• ChemBase ID: 689339
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1(c2c(CC(=O)O)cncn2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: OC(=O)Cc1cncnc1N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C17H19N3O3/c1-12-4-2-3-5-14(12)17(23)6-7-20(10-17)16-13(8-15(21)22)9-18-11-19-16/h2-5,9,11,23H,6-8,10H2,1H3,(H,21,22)
• InChIKey: PHWOZKREFBSDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid
• Synonyms: {4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.529932
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.009166859
• LogD (pH = 7.4): -1.4446892
• Log P: 0.45688784
• Molar Refractivity: 87.1743 cm^3
• Polarizability: 32.497574 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -2.03
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4