1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase ID: 448184
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-24-13-14-25-15-19(22)21-12-11-20(23,16-7-3-2-4-8-16)17-9-5-6-10-18(17)21/h2-4,7-8,17-18,23H,5-6,9-15H2,1H3/t17-,18-,20+/m0/s1
• InChIKey: AURLGJDEQSHAGL-CMKODMSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC Traditional name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(2-methoxyethoxy)ethanone
• Synonyms: (4S*,4aS*,8aS*)-1-[(2-methoxyethoxy)acetyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5615319
• LogD (pH = 7.4): 1.5615318
• Log P: 1.5615319
• Molar Refractivity: 96.1407 cm^3
• Polarizability: 37.864697 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.72
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6