(4S,4aS,8aS)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 392634
• Molecular Formular: C24H28N2O2S
• Molecular Mass: 408.55632
• Monoisotopic Mass: 408.18714915
• SMILES: n1c(c(oc1c1sccc1)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1oc(nc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1cccs1
• InChI: InChI=1S/C24H28N2O2S/c1-17-20(25-23(28-17)22-12-7-15-29-22)16-26-14-13-24(27,18-8-3-2-4-9-18)19-10-5-6-11-21(19)26/h2-4,7-9,12,15,19,21,27H,5-6,10-11,13-14,16H2,1H3/t19-,21-,24+/m0/s1
• InChIKey: JNEKAGQHIPZQOT-ZCVJKFOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5462937
• LogD (pH = 7.4): 3.314881
• Log P: 4.305051
• Molar Refractivity: 126.3136 cm^3
• Polarizability: 45.71452 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -5.04
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4