3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 622538
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)N2CC3(CC2)CNCCC3)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C18H21N3O2/c22-16-14(10-13-4-1-2-5-15(13)20-16)17(23)21-9-7-18(12-21)6-3-8-19-11-18/h1-2,4-5,10,19H,3,6-9,11-12H2,(H,20,22)
• InChIKey: VPTJJMDWWCLDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-quinolin-2-one
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.772993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2348335
• LogD (pH = 7.4): -1.6200104
• Log P: 0.9895293
• Molar Refractivity: 90.456 cm^3
• Polarizability: 34.00064 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.23
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1