1-{9-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 617046
• Molecular Formular: C20H29FN2O2S
• Molecular Mass: 380.5198632
• Monoisotopic Mass: 380.1933774
• SMILES: N1(C(=O)CSC)CC(C2(CC1)CCN(Cc1cc(F)ccc1)CC2)CO
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O2S/c1-26-15-19(25)23-10-7-20(17(13-23)14-24)5-8-22(9-6-20)12-16-3-2-4-18(21)11-16/h2-4,11,17,24H,5-10,12-15H2,1H3
• InChIKey: JJRXJLSVJDOGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{9-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethanone
• Synonyms: {9-(3-fluorobenzyl)-3-[(methylthio)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.35767
• LogD (pH = 7.4): 0.38669598
• Log P: 1.5482005
• Molar Refractivity: 105.5606 cm^3
• Polarizability: 40.72817 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -3.39
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5