[(4aS,8aR)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 479263
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: [C@]12(CN(CC[C@H]1NCCC2)Cc1ccc(OCc2ncccc2)cc1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c26-17-22-10-3-12-24-21(22)9-13-25(16-22)14-18-5-7-20(8-6-18)27-15-19-4-1-2-11-23-19/h1-2,4-8,11,21,24,26H,3,9-10,12-17H2/t21-,22-/m1/s1
• InChIKey: KOKFOZRNVXRFLQ-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[4-(2-pyridinylmethoxy)benzyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0696862
• LogD (pH = 7.4): -0.9903107
• Log P: 1.6509418
• Molar Refractivity: 106.5572 cm^3
• Polarizability: 42.173187 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -0.93
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6