[(4aS,8aR)-1-(furan-3-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 712728
• Molecular Formular: C20H28N2O2S
• Molecular Mass: 360.51352
• Monoisotopic Mass: 360.18714915
• SMILES: [C@@]12([C@H](N(Cc3cocc3)CCC2)CCN(C1)Cc1sc(cc1)C)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1ccc(s1)C)Cc1cocc1
• InChI: InChI=1S/C20H28N2O2S/c1-16-3-4-18(25-16)12-21-9-5-19-20(14-21,15-23)7-2-8-22(19)11-17-6-10-24-13-17/h3-4,6,10,13,19,23H,2,5,7-9,11-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: KNKWGPHEPRKYMH-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-1-(furan-3-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-1-(furan-3-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-1-(3-furylmethyl)-6-[(5-methyl-2-thienyl)methyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0235815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.393858
• LogD (pH = 7.4): 1.4754156
• Log P: 3.0268493
• Molar Refractivity: 102.5274 cm^3
• Polarizability: 39.66524 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.08
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5