8-(5-chloropyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 519954
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: N1(c2ncc(cc2)Cl)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ccc(cn1)Cl
• InChI: InChI=1S/C13H16ClN3O/c14-10-1-2-11(15-8-10)17-5-3-13(4-6-17)7-12(18)16-9-13/h1-2,8H,3-7,9H2,(H,16,18)
• InChIKey: NHRIOGSSSJTFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-chloropyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-chloropyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(5-chloropyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2443494
• LogD (pH = 7.4): 1.2779706
• Log P: 1.2784181
• Molar Refractivity: 71.1124 cm^3
• Polarizability: 26.953053 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.01
• LOG S: -2.0
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1