2-butyl-8-[(3-methylquinoxalin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 671224
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2nc3ccccc3nc2C)CCC1=O
• InChI: InChI=1S/C23H32N4O/c1-3-4-14-27-17-23(12-10-22(27)28)11-7-13-26(16-23)15-21-18(2)24-19-8-5-6-9-20(19)25-21/h5-6,8-9H,3-4,7,10-17H2,1-2H3
• InChIKey: NIKHOEKYPULAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[(3-methylquinoxalin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[(3-methylquinoxalin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(3-methylquinoxalin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5384009
• LogD (pH = 7.4): 2.2697315
• Log P: 2.817667
• Molar Refractivity: 110.9441 cm^3
• Polarizability: 44.904102 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -4.72
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5