(4aS,8aS)-2-(2-fluoro-4-methylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 474365
• Molecular Formular: C15H21FN2O3S
• Molecular Mass: 328.4022432
• Monoisotopic Mass: 328.12569176
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)F)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1ccc(c(c1)F)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C15H21FN2O3S/c1-11-2-3-14(13(16)8-11)22(20,21)18-7-5-15(19)4-6-17-9-12(15)10-18/h2-3,8,12,17,19H,4-7,9-10H2,1H3/t12-,15-/m0/s1
• InChIKey: ZQXKSURBFLELJS-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(2-fluoro-4-methylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(2-fluoro-4-methylbenzenesulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(2-fluoro-4-methylphenyl)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): -2.7451448
• LogD (pH = 7.4): -1.7372053
• Log P: 0.44243783
• Molar Refractivity: 82.1936 cm^3
• Polarizability: 32.51988 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: 1.39
• LOG S: -1.77
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1