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

• ChemBase ID: 583075
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3nc(sc3)NC)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CNc1scc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-21-19-22-16(14-25-19)13-23-12-11-20(24,15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-4,7-8,14,17-18,24H,5-6,9-13H2,1H3,(H,21,22)/t17-,18-,20+/m0/s1
• InChIKey: RNAORIJMVHUOBV-CMKODMSKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6438365
• LogD (pH = 7.4): 2.4141412
• Log P: 3.1775005
• Molar Refractivity: 103.3385 cm^3
• Polarizability: 39.764347 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -2.63
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4