1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 318275
• Molecular Formular: C20H29FN2O2S
• Molecular Mass: 380.5198632
• Monoisotopic Mass: 380.1933774
• SMILES: N1(C(=O)CCSC)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H29FN2O2S/c1-25-17-4-5-18(21)16(12-17)13-22-9-3-7-20(14-22)8-10-23(15-20)19(24)6-11-26-2/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: CJZDZNVZUGUSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(methylsulfanyl)propan-1-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(methylthio)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5370967
• LogD (pH = 7.4): 2.2465374
• Log P: 2.7324932
• Molar Refractivity: 105.4143 cm^3
• Polarizability: 40.78005 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -2.89
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4