(4S,4aS,8aS)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 860879
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: [C@]1([C@@H]2[C@@H](N(CC1)CCCn1c(ncc1)C)CCCC2)(c1ccccc1)O
• Canonical SMILES: Cc1nccn1CCCN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-18-23-13-17-24(18)14-7-15-25-16-12-22(26,19-8-3-2-4-9-19)20-10-5-6-11-21(20)25/h2-4,8-9,13,17,20-21,26H,5-7,10-12,14-16H2,1H3/t20-,21-,22+/m0/s1
• InChIKey: FJTUYIBXMXDIQY-FDFHNCONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-[3-(2-methylimidazol-1-yl)propyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7423395
• LogD (pH = 7.4): -0.17365861
• Log P: 2.645686
• Molar Refractivity: 105.6192 cm^3
• Polarizability: 41.21599 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -2.93
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5