(4S,4aS,8aS)-4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)-decahydroquinolin-4-ol

• ChemBase ID: 347133
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: N1(C(=O)c2nsnc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1nsnc1
• InChI: InChI=1S/C18H21N3O2S/c22-17(15-12-19-24-20-15)21-11-10-18(23,13-6-2-1-3-7-13)14-8-4-5-9-16(14)21/h1-3,6-7,12,14,16,23H,4-5,8-11H2/t14-,16-,18+/m0/s1
• InChIKey: SOJFAIUVEMJXFY-QILLFSRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-4-phenyl-1-(1,2,5-thiadiazol-3-ylcarbonyl)decahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4051054
• LogD (pH = 7.4): 2.405105
• Log P: 2.4051054
• Molar Refractivity: 93.7185 cm^3
• Polarizability: 35.47052 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.36
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2