2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 750272
• Molecular Formular: C19H22FN3O2S
• Molecular Mass: 375.4602832
• Monoisotopic Mass: 375.14167618
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2S/c20-15-4-2-14(3-5-15)16-12-26-18(21-16)23-9-7-19(13-23)6-1-8-22(10-11-24)17(19)25/h2-5,12,24H,1,6-11,13H2
• InChIKey: CJZBBKXDSGKDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.17
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.44

JChem

• Molar Refractivity: 99.0541 cm^3
• Polarizability: 38.64427 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.574232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.861734
• LogD (pH = 7.4): 2.8619149
• Log P: 2.861917