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

• ChemBase ID: 352817
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: N1(c2c(F)cncc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Fc1cnccc1N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C13H18FN3O/c14-11-8-15-4-1-12(11)17-6-3-13(18)2-5-16-7-10(13)9-17/h1,4,8,10,16,18H,2-3,5-7,9H2/t10-,13-/m0/s1
• InChIKey: NHXZCELVMYCDKP-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0931945
• LogD (pH = 7.4): -2.4039283
• Log P: -0.23399502
• Molar Refractivity: 67.4728 cm^3
• Polarizability: 25.67384 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: 0.68
• LOG S: -0.61
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1