12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase ID: 5153
• Molecular Formular: C22H31BF2N2O2
• Molecular Mass: 404.3015464
• Monoisotopic Mass: 404.24466508
• SMILES: C1=C2[N+](=C(CCCCC(=O)O)C=C2)[B-](n2c1ccc2CCCCCCCC)(F)F
• Canonical SMILES: CCCCCCCCc1ccc2n1[B-](F)(F)[N+]1=C(CCCCC(=O)O)C=CC1=C2
• InChI: InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)
• InChIKey: JNKJCLYKBRBEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC Traditional name: 12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• Synonyms: difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron

Database IDs

• PubChem SID: 99443980; 160968583
• PubChem CID: 46937076

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5266533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1451026
• LogD (pH = 7.4): 1.1775825
• Log P: 0.5590258
• Molar Refractivity: 115.1532 cm^3
• Polarizability: 42.489162 Å^3
• Polar Surface Area: 45.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.88
• LOG S: -5.77
• Solubility (Water): 6.89e-04 g/l

DETAILS

DrugBank - DB07509

Drug information: experimental