7-[(2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 738995
• Molecular Formular: C18H22FN3S
• Molecular Mass: 331.4507832
• Monoisotopic Mass: 331.15184694
• SMILES: c1(N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)nccs1
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)c1nccs1
• InChI: InChI=1S/C18H22FN3S/c19-16-5-2-1-4-15(16)12-21-9-3-6-18(13-21)7-10-22(14-18)17-20-8-11-23-17/h1-2,4-5,8,11H,3,6-7,9-10,12-14H2
• InChIKey: OTRAJUGJBODBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-fluorobenzyl)-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5695146
• LogD (pH = 7.4): 3.2990766
• Log P: 3.83929
• Molar Refractivity: 92.7789 cm^3
• Polarizability: 35.12616 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -2.78
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3