7-fluoro-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 835558
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H24FN3O/c1-22-7-4-19(5-8-22)6-9-23(13-19)12-15-10-14-2-3-16(20)11-17(14)21-18(15)24/h2-3,10-11H,4-9,12-13H2,1H3,(H,21,24)
• InChIKey: VZWHIXKKYGEYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0974455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.740974
• LogD (pH = 7.4): -2.380576
• Log P: 1.955245
• Molar Refractivity: 96.2898 cm^3
• Polarizability: 35.81209 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.14
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2