(4aS,8aS)-2-(2,5-dimethylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 370432
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-3-4-13(2)15(9-12)22(20,21)18-8-6-16(19)5-7-17-10-14(16)11-18/h3-4,9,14,17,19H,5-8,10-11H2,1-2H3/t14-,16-/m0/s1
• InChIKey: LJNFZTZKMIPNRI-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(2,5-dimethylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(2,5-dimethylbenzenesulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(2,5-dimethylphenyl)sulfonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3744254
• LogD (pH = 7.4): -1.3664858
• Log P: 0.81315726
• Molar Refractivity: 87.0184 cm^3
• Polarizability: 34.562214 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1