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

• ChemBase ID: 821113
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C12(OCCC(C1)NCCc1ccncc1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1ccncc1
• InChI: InChI=1S/C16H24N2O2/c1-7-17-8-2-14(1)3-9-18-15-4-10-20-16(13-15)5-11-19-12-6-16/h1-2,7-8,15,18H,3-6,9-13H2
• InChIKey: PAJHIFVWCFVXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9989383
• LogD (pH = 7.4): -2.1921155
• Log P: 0.44872433
• Molar Refractivity: 78.7447 cm^3
• Polarizability: 31.059624 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: 0.62
• LOG S: -0.18
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4