8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 338860
• Molecular Formular: C22H23FN4O2S
• Molecular Mass: 426.5070232
• Monoisotopic Mass: 426.15257522
• SMILES: N1(C2(CCN(Cc3cc4c(nsn4)cc3)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1F)CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H23FN4O2S/c23-18-4-2-1-3-17(18)15-29-27-21(28)7-8-22(27)9-11-26(12-10-22)14-16-5-6-19-20(13-16)25-30-24-19/h1-6,13H,7-12,14-15H2
• InChIKey: KAWGLVLOHOWTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.24934
• LogD (pH = 7.4): 2.9688008
• Log P: 3.4810216
• Molar Refractivity: 113.7695 cm^3
• Polarizability: 44.430206 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -4.72
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5