2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 588849
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)c2cc3NC(=O)CNc3cc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H26N4O3/c1-2-8-23-9-3-6-20(19(23)27)7-10-24(13-20)18(26)14-4-5-15-16(11-14)22-17(25)12-21-15/h4-5,11,21H,2-3,6-10,12-13H2,1H3,(H,22,25)
• InChIKey: JTZWWDCJVFLENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-[(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5142862
• LogD (pH = 7.4): 0.51429373
• Log P: 0.51429516
• Molar Refractivity: 105.313 cm^3
• Polarizability: 38.493336 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.45
• LOG S: -2.29
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3