3-{[(4aS,8aR)-4a-(hydroxymethyl)-1-(pent-2-yn-1-yl)-decahydro-1,6-naphthyridin-6-yl]methyl}phenol

• ChemBase ID: 545103
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: [C@@]12([C@H](N(CC#CCC)CCC2)CCN(C1)Cc1cc(O)ccc1)CO
• Canonical SMILES: CCC#CCN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1)O)CO
• InChI: InChI=1S/C21H30N2O2/c1-2-3-4-11-23-12-6-10-21(17-24)16-22(13-9-20(21)23)15-18-7-5-8-19(25)14-18/h5,7-8,14,20,24-25H,2,6,9-13,15-17H2,1H3/t20-,21-/m1/s1
• InChIKey: KBSKHOGYGAAFEI-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4aS,8aR)-4a-(hydroxymethyl)-1-(pent-2-yn-1-yl)-decahydro-1,6-naphthyridin-6-yl]methyl}phenol
• IUPAC Traditional name: 3-{[(4aS,8aR)-4a-(hydroxymethyl)-1-(pent-2-yn-1-yl)-hexahydro-2H-1,6-naphthyridin-6-yl]methyl}phenol
• Synonyms: 3-{[(4aS*,8aR*)-4a-(hydroxymethyl)-1-(2-pentyn-1-yl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3183935
• LogD (pH = 7.4): 1.231379
• Log P: 2.3984644
• Molar Refractivity: 103.1181 cm^3
• Polarizability: 39.679184 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -2.29
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6