(4S,4aS,8aS)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 778031
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncnn1CC)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCn1ncnc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-24-19(21-15-22-24)14-23-13-12-20(25,16-8-4-3-5-9-16)17-10-6-7-11-18(17)23/h3-5,8-9,15,17-18,25H,2,6-7,10-14H2,1H3/t17-,18-,20+/m0/s1
• InChIKey: PEMGMBZKWMQCQT-CMKODMSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenyldecahydroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.790859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37411827
• LogD (pH = 7.4): 2.045133
• Log P: 2.4515226
• Molar Refractivity: 111.1383 cm^3
• Polarizability: 38.548737 Å^3
• Polar Surface Area: 54.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.55
• Polar Surface Area: 54.18 Å^2