N-{[3-(benzyloxy)phenyl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 820498
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: C12(OCCC(C1)NCc1cc(OCc3ccccc3)ccc1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C23H29NO3/c1-2-5-19(6-3-1)18-26-22-8-4-7-20(15-22)17-24-21-9-12-27-23(16-21)10-13-25-14-11-23/h1-8,15,21,24H,9-14,16-18H2
• InChIKey: GYWQJSASNWFJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(benzyloxy)phenyl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-{[3-(benzyloxy)phenyl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: N-[3-(benzyloxy)benzyl]-1,9-dioxaspiro[5.5]undecan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2546698
• LogD (pH = 7.4): 0.6659081
• Log P: 2.9445374
• Molar Refractivity: 107.2224 cm^3
• Polarizability: 42.31182 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -4.57
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6