[(4aS,8aR)-6-(3-methoxypyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 488277
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N1(c2c(nccn2)OC)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1nccnc1OC
• InChI: InChI=1S/C14H22N4O2/c1-20-13-12(16-6-7-17-13)18-8-3-11-14(9-18,10-19)4-2-5-15-11/h6-7,11,15,19H,2-5,8-10H2,1H3/t11-,14-/m1/s1
• InChIKey: FPZPUMPNRCEDLR-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-(3-methoxypyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(3-methoxypyrazin-2-yl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(3-methoxy-2-pyrazinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023246
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2145154
• LogD (pH = 7.4): -2.278501
• Log P: -0.017113429
• Molar Refractivity: 76.8228 cm^3
• Polarizability: 29.479996 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -1.12
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3