2-(propan-2-yl)-8-(quinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 611121
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(=O)CCC2(C1)CN(c1c3c(ncc1)cccc3)CCC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCCN(C2)c2ccnc3c2cccc3)CCC1=O)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)24-15-21(11-8-20(24)25)10-5-13-23(14-21)19-9-12-22-18-7-4-3-6-17(18)19/h3-4,6-7,9,12,16H,5,8,10-11,13-15H2,1-2H3
• InChIKey: ZJTVZOAUKHGQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-8-(quinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-8-(quinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-8-(4-quinolinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7363473
• LogD (pH = 7.4): 2.400736
• Log P: 3.052778
• Molar Refractivity: 100.5834 cm^3
• Polarizability: 39.956425 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -4.55
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2