2-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 448210
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: n1c([nH]c2c1cc(cc2)F)CCCN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C19H25FN4O/c20-14-3-4-15-16(12-14)23-17(22-15)2-1-11-24-13-19(6-5-18(24)25)7-9-21-10-8-19/h3-4,12,21H,1-2,5-11,13H2,(H,22,23)
• InChIKey: XSELVVSNELDUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.916603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0171633
• LogD (pH = 7.4): -1.0928617
• Log P: 1.3563719
• Molar Refractivity: 94.3764 cm^3
• Polarizability: 37.667763 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.56
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4