N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 670567
• Molecular Formular: C19H23FN2O2S
• Molecular Mass: 362.4615232
• Monoisotopic Mass: 362.14642721
• SMILES: n1c(csc1CNC1CC2(OCC1)CCOCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H23FN2O2S/c20-15-3-1-14(2-4-15)17-13-25-18(22-17)12-21-16-5-8-24-19(11-16)6-9-23-10-7-19/h1-4,13,16,21H,5-12H2
• InChIKey: WGIVZQYNRSVAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46422186
• LogD (pH = 7.4): 1.2306293
• Log P: 2.2854724
• Molar Refractivity: 95.6626 cm^3
• Polarizability: 38.572113 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -3.52
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4