1-(2,6-difluorophenyl)-3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea

• ChemBase ID: 532478
• Molecular Formular: C16H21F2N3O
• Molecular Mass: 309.3542464
• Monoisotopic Mass: 309.16526875
• SMILES: c1(NC(=O)NCCC23N(CCC2)CCC3)c(F)cccc1F
• Canonical SMILES: O=C(Nc1c(F)cccc1F)NCCC12CCCN2CCC1
• InChI: InChI=1S/C16H21F2N3O/c17-12-4-1-5-13(18)14(12)20-15(22)19-9-8-16-6-2-10-21(16)11-3-7-16/h1,4-5H,2-3,6-11H2,(H2,19,20,22)
• InChIKey: SGNQQTLBNFYXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)-3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,6-difluorophenyl)-3-[2-(hexahydropyrrolizin-7a-yl)ethyl]urea
• Synonyms: N-(2,6-difluorophenyl)-N'-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Polarizability: 30.530617 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.635892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2185918
• LogD (pH = 7.4): -0.5227702
• Log P: 1.6616375
• Molar Refractivity: 82.4535 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 2.48
• LOG S: -3.57