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

• ChemBase ID: 494074
• Molecular Formular: C14H19FN2O3S
• Molecular Mass: 314.3756632
• Monoisotopic Mass: 314.1100417
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C14H19FN2O3S/c15-12-3-1-2-4-13(12)21(19,20)17-8-6-14(18)5-7-16-9-11(14)10-17/h1-4,11,16,18H,5-10H2/t11-,14-/m0/s1
• InChIKey: ORVDSIVEGOWQIS-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(2-fluorobenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(2-fluorobenzenesulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(2-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): -3.2585661
• LogD (pH = 7.4): -2.2506266
• Log P: -0.07098355
• Molar Refractivity: 77.1524 cm^3
• Polarizability: 30.765038 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: 0.93
• LOG S: -1.28
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1