(4aS,8aS)-2-(3-chloro-4-fluorobenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 358929
• Molecular Formular: C14H18ClFN2O3S
• Molecular Mass: 348.8207232
• Monoisotopic Mass: 348.07106935
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C14H18ClFN2O3S/c15-12-7-11(1-2-13(12)16)22(20,21)18-6-4-14(19)3-5-17-8-10(14)9-18/h1-2,7,10,17,19H,3-6,8-9H2/t10-,14-/m0/s1
• InChIKey: VPERWFZRRIOJRV-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(3-chloro-4-fluorobenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(3-chloro-4-fluorobenzenesulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(3-chloro-4-fluorophenyl)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): -2.6545215
• LogD (pH = 7.4): -1.646582
• Log P: 0.53306115
• Molar Refractivity: 81.9572 cm^3
• Polarizability: 32.730846 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: 2.51
• LOG S: -2.88
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1