1-{2-oxo-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 605777
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(CC(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCCCC1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-19-11-10-16-7-2-3-8-17(16)24(19)15-20(26)23-14-6-9-18(23)21(27)22-12-4-1-5-13-22/h2-3,7-8,18H,1,4-6,9-15H2/t18-/m0/s1
• InChIKey: ZXSIKGRTZCRBMP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinolin-2-one
• Synonyms: 1-{2-oxo-2-[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinolin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.7
• Polar Surface Area: 60.93 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.160194
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0855905
• LogD (pH = 7.4): 1.0855905
• Log P: 1.0855905
• Molar Refractivity: 102.1305 cm^3
• Polarizability: 39.389404 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3