1-methyl-4-(quinoxaline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 340932
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C18H23N5O/c1-22-11-12-23(13-18(22)5-7-19-8-6-18)17(24)14-3-2-4-15-16(14)21-10-9-20-15/h2-4,9-10,19H,5-8,11-13H2,1H3
• InChIKey: LDPQYBLWRITZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(quinoxaline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1-methyl-4-(quinoxaline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1-methyl-4-(quinoxalin-5-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9738808
• LogD (pH = 7.4): -2.4517462
• Log P: 0.011717278
• Molar Refractivity: 92.4183 cm^3
• Polarizability: 37.069946 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -2.22
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1