(4aR,8aR)-2-methanesulfonyl-7-(1,3-thiazol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 477307
• Molecular Formular: C13H21N3O3S2
• Molecular Mass: 331.45414
• Monoisotopic Mass: 331.10243355
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ncsc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1cscn1
• InChI: InChI=1S/C13H21N3O3S2/c1-21(18,19)16-5-3-13(17)2-4-15(6-11(13)7-16)8-12-9-20-10-14-12/h9-11,17H,2-8H2,1H3/t11-,13-/m1/s1
• InChIKey: PDLXHGXOQFFCLA-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-(1,3-thiazol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-(1,3-thiazol-4-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(methylsulfonyl)-7-(1,3-thiazol-4-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3450823
• LogD (pH = 7.4): -1.5137541
• Log P: -1.4804258
• Molar Refractivity: 81.3805 cm^3
• Polarizability: 32.613075 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -1.06
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2