(4aS,8aS)-2-(1,3-thiazol-2-ylmethyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 730236
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1nccs1
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1nccs1
• InChI: InChI=1S/C13H20N2OS/c16-13-4-2-1-3-11(13)9-15(7-5-13)10-12-14-6-8-17-12/h6,8,11,16H,1-5,7,9-10H2/t11-,13-/m0/s1
• InChIKey: VGUZDONFFPFXBM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(1,3-thiazol-2-ylmethyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(1,3-thiazol-2-ylmethyl)-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(1,3-thiazol-2-ylmethyl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8663431
• LogD (pH = 7.4): 0.81070364
• Log P: 1.2279269
• Molar Refractivity: 69.2378 cm^3
• Polarizability: 27.210716 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -1.77
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2