9-[(3-methylquinoxalin-2-yl)methyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 766517
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc3c(nc1C)cccc3)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)Cc2nc3ccccc3nc2C)CCC1=O)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)26-15-22(9-8-21(26)27)10-12-25(13-11-22)14-20-17(3)23-18-6-4-5-7-19(18)24-20/h4-7,16H,8-15H2,1-3H3
• InChIKey: WKCUNTDNCVSIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-methylquinoxalin-2-yl)methyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-[(3-methylquinoxalin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-[(3-methylquinoxalin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27466065
• LogD (pH = 7.4): 1.4780494
• Log P: 2.1112435
• Molar Refractivity: 106.3919 cm^3
• Polarizability: 43.0586 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3