8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 730952
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c3c(cc(cc3)Cl)ncc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C19H20ClN3O3/c1-22-17(24)11-14(18(25)26)19(22)5-8-23(9-6-19)16-4-7-21-15-10-12(20)2-3-13(15)16/h2-4,7,10,14H,5-6,8-9,11H2,1H3,(H,25,26)
• InChIKey: KAQJCZLPIWZNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(7-chloroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1434727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07203785
• LogD (pH = 7.4): -0.33816946
• Log P: 0.046311527
• Molar Refractivity: 97.8058 cm^3
• Polarizability: 38.636833 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.92
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2