2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862212
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2cccc3c2nccn3)CCC1=O
• InChI: InChI=1S/C22H28N4O3/c1-29-14-4-13-25-15-22(9-7-19(25)27)8-3-12-26(16-22)21(28)17-5-2-6-18-20(17)24-11-10-23-18/h2,5-6,10-11H,3-4,7-9,12-16H2,1H3
• InChIKey: KETCLYHAMXZOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-(5-quinoxalinylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.65050185
• LogD (pH = 7.4): 0.6505058
• Log P: 0.65050584
• Molar Refractivity: 109.2392 cm^3
• Polarizability: 43.277172 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.69
• LOG S: -2.81
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5