6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide

• ChemBase ID: 773351
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(c2nc(C(=O)N)ccc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: NC(=O)c1cccc(n1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C14H20N4O2/c15-13(19)11-2-1-3-12(17-11)18-7-5-14(20)4-6-16-8-10(14)9-18/h1-3,10,16,20H,4-9H2,(H2,15,19)/t10-,14-/m0/s1
• InChIKey: KFRSFGCEKKMVAD-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide
• IUPAC Traditional name: 6-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide
• Synonyms: 6-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7277572
• LogD (pH = 7.4): -2.6810892
• Log P: -0.54574883
• Molar Refractivity: 76.2763 cm^3
• Polarizability: 28.8525 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.23
• LOG S: -2.33
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2