2-methyl-4-phenyl-9-(quinoxaline-6-carbonyl)-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 442958
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1cc2nccnc2cc1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)nccn2)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-28-17-21(19-5-3-2-4-6-19)16-25(18-28)9-13-29(14-10-25)24(30)20-7-8-22-23(15-20)27-12-11-26-22/h2-8,11-12,15,21H,9-10,13-14,16-18H2,1H3
• InChIKey: CTXYOGYSEOQXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-9-(quinoxaline-6-carbonyl)-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-methyl-4-phenyl-9-(quinoxaline-6-carbonyl)-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-methyl-4-phenyl-9-(quinoxalin-6-ylcarbonyl)-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4159353
• LogD (pH = 7.4): 0.96552044
• Log P: 2.932291
• Molar Refractivity: 118.4254 cm^3
• Polarizability: 46.928947 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -4.17
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2