(1r,4r)-4-{[(8-fluoroquinolin-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 447324
• Molecular Formular: C18H19FN2O3
• Molecular Mass: 330.3534632
• Monoisotopic Mass: 330.1379707
• SMILES: n1c2c(F)cccc2ccc1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN2O3/c19-14-3-1-2-12-8-9-15(21-16(12)14)17(22)20-10-11-4-6-13(7-5-11)18(23)24/h1-3,8-9,11,13H,4-7,10H2,(H,20,22)(H,23,24)/t11-,13-
• InChIKey: JIKUUNGBNYDORZ-AULYBMBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(8-fluoroquinolin-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(8-fluoroquinolin-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• Synonyms: trans-4-({[(8-fluoro-2-quinolinyl)carbonyl]amino}methyl)cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9682202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5307798
• LogD (pH = 7.4): -0.106217176
• Log P: 3.070797
• Molar Refractivity: 85.7837 cm^3
• Polarizability: 33.97652 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.5
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4