(4aS,8aS)-2-(5-chloro-3-fluoropyridin-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 666252
• Molecular Formular: C13H17ClFN3O
• Molecular Mass: 285.7449832
• Monoisotopic Mass: 285.10441808
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Clc1cnc(c(c1)F)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C13H17ClFN3O/c14-10-5-11(15)12(17-7-10)18-4-2-13(19)1-3-16-6-9(13)8-18/h5,7,9,16,19H,1-4,6,8H2/t9-,13-/m0/s1
• InChIKey: AUYISKGSIPPNIF-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(5-chloro-3-fluoropyridin-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(5-chloro-3-fluoropyridin-2-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(5-chloro-3-fluoropyridin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3896675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.217219
• LogD (pH = 7.4): -1.1708407
• Log P: 0.96450716
• Molar Refractivity: 72.5911 cm^3
• Polarizability: 27.610804 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -1.38
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1