3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 561218
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-15-7-8-19-16(11-15)12-17(20(24)22-19)13-23-10-9-21(25,14-23)18-5-3-2-4-6-18/h2-8,11-12,25H,9-10,13-14H2,1H3,(H,22,24)
• InChIKey: ZAPMAZUPIIINIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• Synonyms: 3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3084401
• LogD (pH = 7.4): 1.3277919
• Log P: 2.8404312
• Molar Refractivity: 101.5401 cm^3
• Polarizability: 38.13969 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -4.05
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3