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

• ChemBase ID: 685936
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: n1c(csc1)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1cscn1
• InChI: InChI=1S/C13H20N2OS/c16-13-4-2-1-3-11(13)7-15(6-5-13)8-12-9-17-10-14-12/h9-11,16H,1-8H2/t11-,13-/m0/s1
• InChIKey: BYJLFAWPNMYNNO-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7082475
• LogD (pH = 7.4): 0.90868896
• Log P: 1.2362323
• Molar Refractivity: 69.3886 cm^3
• Polarizability: 27.208128 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: 0.67
• LOG S: -0.6
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2