3-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 837872
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nc(no1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-21-18(25)19-22-17(23-27-19)13-24-12-11-20(26,14-7-3-2-4-8-14)15-9-5-6-10-16(15)24/h2-4,7-8,15-16,26H,5-6,9-13H2,1H3,(H,21,25)/t15-,16-,20+/m0/s1
• InChIKey: WHRCNUDEFXJHBQ-TWOQFEAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.608532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8383944
• LogD (pH = 7.4): 1.7673198
• Log P: 1.8110272
• Molar Refractivity: 102.5643 cm^3
• Polarizability: 38.842484 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -3.17
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4