(4S,4aS,8aS)-1-[(6-ethoxypyridin-3-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 514831
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: [C@]1([C@@H]2[C@@H](N(CC1)Cc1cnc(cc1)OCC)CCCC2)(c1ccccc1)O
• Canonical SMILES: CCOc1ccc(cn1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22-13-12-18(16-24-22)17-25-15-14-23(26,19-8-4-3-5-9-19)20-10-6-7-11-21(20)25/h3-5,8-9,12-13,16,20-21,26H,2,6-7,10-11,14-15,17H2,1H3/t20-,21-,23+/m0/s1
• InChIKey: IMEQYJVSIRVFAO-QNWVGRARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-[(6-ethoxypyridin-3-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-[(6-ethoxypyridin-3-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(6-ethoxypyridin-3-yl)methyl]-4-phenyldecahydroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7470099
• LogD (pH = 7.4): 2.409711
• Log P: 3.8561296
• Molar Refractivity: 108.3536 cm^3
• Polarizability: 42.496338 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -3.79
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5