N-(1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-fluorobenzamide

• ChemBase ID: 412235
• Molecular Formular: C27H29FN4O3
• Molecular Mass: 476.5425632
• Monoisotopic Mass: 476.22236903
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2c(F)cccc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C27H29FN4O3/c28-23-12-6-4-10-21(23)26(34)30-20-16-29-31(17-20)18-25(33)32-15-14-27(35,19-8-2-1-3-9-19)22-11-5-7-13-24(22)32/h1-4,6,8-10,12,16-17,22,24,35H,5,7,11,13-15,18H2,(H,30,34)/t22-,24-,27+/m0/s1
• InChIKey: GHHQFRXNGODXRR-WFIHMLKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-fluorobenzamide
• IUPAC Traditional name: N-(1-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-fluorobenzamide
• Synonyms: 2-fluoro-N-(1-{2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1196337
• LogD (pH = 7.4): 3.1196494
• Log P: 3.1196506
• Molar Refractivity: 142.796 cm^3
• Polarizability: 49.64159 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.32
• LOG S: -6.42
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5