(4aS,8aS)-2-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 726083
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C16H25N3O2S/c1-18(2)10-14-17-13(11-22-14)15(20)19-8-7-16(21)6-4-3-5-12(16)9-19/h11-12,21H,3-10H2,1-2H3/t12-,16-/m0/s1
• InChIKey: MGUABHPLINRRAE-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13221672
• LogD (pH = 7.4): 0.88511807
• Log P: 0.91176957
• Molar Refractivity: 87.7376 cm^3
• Polarizability: 33.768887 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.89
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3