7-[(4-fluorophenyl)methyl]-2-(propane-1-sulfonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 550612
• Molecular Formular: C18H27FN2O2S
• Molecular Mass: 354.4825832
• Monoisotopic Mass: 354.17772733
• SMILES: S(=O)(=O)(N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2S/c1-2-12-24(22,23)21-11-9-18(15-21)8-3-10-20(14-18)13-16-4-6-17(19)7-5-16/h4-7H,2-3,8-15H2,1H3
• InChIKey: WNZUBGNLVYWPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-2-(propane-1-sulfonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-2-(propane-1-sulfonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-fluorobenzyl)-2-(propylsulfonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24463752
• LogD (pH = 7.4): 1.9285103
• Log P: 2.3585796
• Molar Refractivity: 94.8673 cm^3
• Polarizability: 37.47089 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -3.59
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4