(1R,3S)-3-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 837727
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)C
• InChI: InChI=1S/C19H22N2O4/c1-21(18(22)12-5-6-13(10-12)19(23)24)11-14-7-8-16(25-2)17-15(14)4-3-9-20-17/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: IREBAWCQDRAVSN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]carbonyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.421319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9131634
• LogD (pH = 7.4): -0.8445895
• Log P: 1.8967786
• Molar Refractivity: 92.0975 cm^3
• Polarizability: 37.02433 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.4
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5