N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 691592
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1nc2c(n1CCCNC1CC3(OCC1)CCOCC3)cccc2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H26N4O2/c1-2-5-17-16(4-1)20-21-22(17)10-3-9-19-15-6-11-24-18(14-15)7-12-23-13-8-18/h1-2,4-5,15,19H,3,6-14H2
• InChIKey: KPWIGRHINJEYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2685034
• LogD (pH = 7.4): -1.9202993
• Log P: 0.9666555
• Molar Refractivity: 103.7045 cm^3
• Polarizability: 37.240818 Å^3
• Polar Surface Area: 61.2 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: 1.57
• LOG S: -2.41
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 5