1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 430321
• Molecular Formular: C16H19FN2O3
• Molecular Mass: 306.3320632
• Monoisotopic Mass: 306.1379707
• SMILES: C1(C(=O)N2CC(C(=O)O)CNCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C16H19FN2O3/c17-13-4-2-1-3-12(13)16(5-6-16)15(22)19-8-7-18-9-11(10-19)14(20)21/h1-4,11,18H,5-10H2,(H,20,21)
• InChIKey: KIPDSXOIEWVSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3405888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3105702
• LogD (pH = 7.4): -1.3348416
• Log P: -1.3096325
• Molar Refractivity: 78.0672 cm^3
• Polarizability: 30.257908 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.28
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3