[(4aS,8aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 627687
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: [C@@]12([C@H](N(Cc3cn(nc3)CC)CCC2)CCN(C1)c1nccnc1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H28N6O/c1-2-25-13-16(10-22-25)12-23-8-3-5-19(15-26)14-24(9-4-17(19)23)18-11-20-6-7-21-18/h6-7,10-11,13,17,26H,2-5,8-9,12,14-15H2,1H3/t17-,19-/m1/s1
• InChIKey: RPMIWXNRPGADCQ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(2-pyrazinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022838
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9937521
• LogD (pH = 7.4): -0.2339623
• Log P: 0.43828937
• Molar Refractivity: 113.6054 cm^3
• Polarizability: 38.78512 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -2.29
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5