2-oxo-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 353508
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c2NCCCc2ccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1cccc2c1NCCC2)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c23-15-11-14(18(25)26)19(21-15)6-9-22(10-7-19)17(24)13-5-1-3-12-4-2-8-20-16(12)13/h1,3,5,14,20H,2,4,6-11H2,(H,21,23)(H,25,26)
• InChIKey: PZWSFWRJWMQUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0664887
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1618905
• LogD (pH = 7.4): -2.770021
• Log P: 0.027070561
• Molar Refractivity: 96.7306 cm^3
• Polarizability: 35.927155 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.14
• LOG S: -3.24
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2