9-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 513969
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc3NC(=O)CNc3cc1)CC2)C(C)C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)25-13-21(6-5-19(25)27)7-9-24(10-8-21)20(28)15-3-4-16-17(11-15)23-18(26)12-22-16/h3-4,11,14,22H,5-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: DSGAPROUDXKCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-[(3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8671055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3409735
• LogD (pH = 7.4): 0.34098068
• Log P: 0.34098208
• Molar Refractivity: 109.757 cm^3
• Polarizability: 40.32834 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -2.34
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2