1-[(8-fluoroquinolin-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 713800
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: n1c2c(F)cccc2ccc1CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H18FN3O2/c17-14-3-1-2-11-4-5-13(19-15(11)14)10-20-7-6-18-8-12(9-20)16(21)22/h1-5,12,18H,6-10H2,(H,21,22)
• InChIKey: OSVNPRJOMUXDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-fluoroquinolin-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[(8-fluoroquinolin-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(8-fluoroquinolin-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6869586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.562691
• LogD (pH = 7.4): -1.0599258
• Log P: -1.0541617
• Molar Refractivity: 79.8125 cm^3
• Polarizability: 32.321407 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -4.38
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3