N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 623412
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: n1c(csc1CCNC1CC2(OCC1)CCOCC2)c1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-2-4-16(5-3-1)18-15-25-19(22-18)6-10-21-17-7-11-24-20(14-17)8-12-23-13-9-20/h1-5,15,17,21H,6-14H2
• InChIKey: SGYCQAQQEQBVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83127433
• LogD (pH = 7.4): -0.025627147
• Log P: 2.3797832
• Molar Refractivity: 100.1456 cm^3
• Polarizability: 40.681362 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.74
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5