7-[(4-fluorophenyl)methyl]-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 744881
• Molecular Formular: C22H27FN2O2S
• Molecular Mass: 402.5253832
• Monoisotopic Mass: 402.17772733
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2S/c1-28-14-19-7-8-20(27-19)21(26)25-12-10-22(16-25)9-2-11-24(15-22)13-17-3-5-18(23)6-4-17/h3-8H,2,9-16H2,1H3
• InChIKey: PKIOTSXPXJPKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-fluorobenzyl)-2-{5-[(methylthio)methyl]-2-furoyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8027456
• LogD (pH = 7.4): 2.5756543
• Log P: 3.3815649
• Molar Refractivity: 112.4583 cm^3
• Polarizability: 42.671207 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -5.01
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4