1-{2-[(6-chloropyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one

• ChemBase ID: 470542
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: N1(C(=O)CCOC)CC2(CN(Cc3cnc(Cl)cc3)CC2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC2(C1)CCN(C2)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-24-10-5-17(23)22-8-2-6-18(14-22)7-9-21(13-18)12-15-3-4-16(19)20-11-15/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: DVGAFFSKPWOXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(6-chloropyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one
• IUPAC Traditional name: 1-{2-[(6-chloropyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one
• Synonyms: 2-[(6-chloropyridin-3-yl)methyl]-7-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81044006
• LogD (pH = 7.4): 0.8912429
• Log P: 1.3587599
• Molar Refractivity: 96.5155 cm^3
• Polarizability: 37.278275 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -2.85
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5