(4S,4aS,8aR)-4-phenyl-1-(1,3-thiazol-2-ylmethyl)-decahydroquinolin-4-ol

• ChemBase ID: 482038
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: [C@]1([C@@H]2[C@H](N(Cc3nccs3)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O[C@]1(CCN([C@H]2[C@@H]1CCCC2)Cc1nccs1)c1ccccc1
• InChI: InChI=1S/C19H24N2OS/c22-19(15-6-2-1-3-7-15)10-12-21(14-18-20-11-13-23-18)17-9-5-4-8-16(17)19/h1-3,6-7,11,13,16-17,22H,4-5,8-10,12,14H2/t16-,17+,19+/m0/s1
• InChIKey: DRZUHKCRYOPEMH-YQVWRLOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aR)-4-phenyl-1-(1,3-thiazol-2-ylmethyl)-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aR)-4-phenyl-1-(1,3-thiazol-2-ylmethyl)-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aR*)-4-phenyl-1-(1,3-thiazol-2-ylmethyl)decahydroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50655115
• LogD (pH = 7.4): 2.27463
• Log P: 3.012167
• Molar Refractivity: 93.5206 cm^3
• Polarizability: 36.794544 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.47
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3