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

• ChemBase ID: 504334
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)COc2ccccc2)[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c33-26(20-36-23-11-5-2-6-12-23)30-22-17-29-31(18-22)19-27(34)32-16-15-28(35,21-9-3-1-4-10-21)24-13-7-8-14-25(24)32/h1-6,9-12,17-18,24-25,35H,7-8,13-16,19-20H2,(H,30,33)/t24-,25+,28+/m0/s1
• InChIKey: RTYKFISQVACHMS-BXTSTYNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.101996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6396596
• LogD (pH = 7.4): 2.6395955
• Log P: 2.6396778
• Molar Refractivity: 147.8712 cm^3
• Polarizability: 52.512012 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.59
• LOG S: -6.25
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7