1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 541463
• Molecular Formular: C19H27FN2OS
• Molecular Mass: 350.4938832
• Monoisotopic Mass: 350.18281271
• SMILES: N1(C(=O)CCSC)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2OS/c1-24-12-7-18(23)22-11-9-19(15-22)8-4-10-21(14-19)13-16-5-2-3-6-17(16)20/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: RIFHWXMKCRJNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(methylsulfanyl)propan-1-one
• Synonyms: 7-(2-fluorobenzyl)-2-[3-(methylthio)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3757407
• LogD (pH = 7.4): 2.1446013
• Log P: 2.8901644
• Molar Refractivity: 98.9511 cm^3
• Polarizability: 38.2538 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -3.07
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4