N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 601197
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n12c(nnc1CCCNC1CC3(OCC1)CCOCC3)cccc2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H26N4O2/c1-2-10-22-16(4-1)20-21-17(22)5-3-9-19-15-6-11-24-18(14-15)7-12-23-13-8-18/h1-2,4,10,15,19H,3,5-9,11-14H2
• InChIKey: UCYVOTNCFVBFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4297872
• LogD (pH = 7.4): -2.9687026
• Log P: -0.19757211
• Molar Refractivity: 95.0226 cm^3
• Polarizability: 35.882786 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -2.71
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 5