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

• ChemBase ID: 392860
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)Cc1nccnc1C
• Canonical SMILES: Cc1nccnc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16-19(23-13-12-22-16)15-24-14-11-21(25,17-7-3-2-4-8-17)18-9-5-6-10-20(18)24/h2-4,7-8,12-13,18,20,25H,5-6,9-11,14-15H2,1H3/t18-,20-,21+/m0/s1
• InChIKey: HNIDBNJWGPFDRC-SESVDKBCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4783764
• LogD (pH = 7.4): 1.2921536
• Log P: 2.057705
• Molar Refractivity: 98.7407 cm^3
• Polarizability: 39.0027 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -2.14
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3