2-(quinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 751894
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cnc3c(c1)cccc3)CCNCC2
• InChI: InChI=1S/C19H21N3O3/c23-17(14-9-13-3-1-2-4-15(13)21-11-14)22-12-19(5-7-20-8-6-19)10-16(22)18(24)25/h1-4,9,11,16,20H,5-8,10,12H2,(H,24,25)
• InChIKey: AHIPZCABCBGEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(quinoline-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(3-quinolinylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7157097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3500495
• LogD (pH = 7.4): -1.3448082
• Log P: -1.344364
• Molar Refractivity: 92.3219 cm^3
• Polarizability: 36.92888 Å^3
• Polar Surface Area: 82.53 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: 0.46
• LOG S: -2.07
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2