3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 852279
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H23N3O3/c1-17(2)11-21(10-9-18(17,3)24)16(23)14-15(22)20(4)13-8-6-5-7-12(13)19-14/h5-8,24H,9-11H2,1-4H3/t18-/m0/s1
• InChIKey: KXJJHADNYOWYEE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1-methylquinoxalin-2-one
• Synonyms: 3-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2633363
• LogD (pH = 7.4): 1.2633364
• Log P: 1.2633364
• Molar Refractivity: 92.6028 cm^3
• Polarizability: 34.716515 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.26
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1