8-[(2-aminopyridin-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 452230
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(nccc1)N)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cccnc1N)C
• InChI: InChI=1S/C18H28N4O2/c1-3-5-14(2)22-13-18(24-17(22)23)7-10-21(11-8-18)12-15-6-4-9-20-16(15)19/h4,6,9,14H,3,5,7-8,10-13H2,1-2H3,(H2,19,20)
• InChIKey: PTSQNYPGQSELID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-aminopyridin-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2-aminopyridin-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(2-aminopyridin-3-yl)methyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5467041
• LogD (pH = 7.4): 1.2386642
• Log P: 1.8282112
• Molar Refractivity: 95.0166 cm^3
• Polarizability: 36.47918 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -2.61
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5