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

• ChemBase ID: 434467
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: CCN1CC2(CCC1=O)CCN(CC2)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H26N4O3/c1-2-23-13-20(6-5-18(23)26)7-9-24(10-8-20)19(27)14-3-4-15-16(11-14)22-17(25)12-21-15/h3-4,11,21H,2,5-10,12-13H2,1H3,(H,22,25)
• InChIKey: NKGKGAVDNTVBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-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): -0.075601436
• LogD (pH = 7.4): -0.07559435
• Log P: -0.07559294
• Molar Refractivity: 105.3382 cm^3
• Polarizability: 38.493343 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: 0.04
• LOG S: -3.25
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2