2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 482925
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc3c(c(c1)O)cccc3F)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H22FN5O2/c1-24(2)18-22-17(27)19(23-18)6-8-25(9-7-19)11-12-10-15(26)13-4-3-5-14(20)16(13)21-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26)(H,22,23,27)
• InChIKey: AJZYRCIFJALUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36851346
• LogD (pH = 7.4): 1.109739
• Log P: 1.2168827
• Molar Refractivity: 98.9945 cm^3
• Polarizability: 38.771355 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.34
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 3