3-(5-chloropyridin-2-yl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 796688
• Molecular Formular: C14H20ClN3
• Molecular Mass: 265.7817
• Monoisotopic Mass: 265.13457534
• SMILES: C1CN(CCC21CCNCC2)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H20ClN3/c15-12-1-2-13(17-11-12)18-9-5-14(6-10-18)3-7-16-8-4-14/h1-2,11,16H,3-10H2
• InChIKey: ZQGABIFHESFIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropyridin-2-yl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(5-chloropyridin-2-yl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(5-Chloropyridin-2-yl)-3,9-diazaspiro[5.5]undecane

Database IDs

• CAS Number: 918652-91-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9054062
• LogD (pH = 7.4): -0.3985852
• Log P: 2.3596075
• Molar Refractivity: 75.8439 cm^3
• Polarizability: 29.07831 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%