(4S,4aS,8aS)-4-phenyl-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-decahydroquinolin-4-ol

• ChemBase ID: 629938
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(21-12-6-9-18-13-15-24-26(18)21)25-16-14-23(28,17-7-2-1-3-8-17)19-10-4-5-11-20(19)25/h1-3,6-9,12-13,15,19-20,28H,4-5,10-11,14,16H2/t19-,20-,23+/m0/s1
• InChIKey: LSCQLVXGUNLFFY-SXWKCWPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-4-phenyl-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-4-phenyl-1-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)decahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.086687
• LogD (pH = 7.4): 3.0867407
• Log P: 3.0867417
• Molar Refractivity: 119.1117 cm^3
• Polarizability: 42.115864 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.31
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2