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

• ChemBase ID: 582125
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: [C@]12(CN(Cc3c(c(ccn3)OC)OC)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C17H27N3O3/c1-22-14-4-8-18-13(16(14)23-2)10-20-9-5-15-17(11-20,12-21)6-3-7-19-15/h4,8,15,19,21H,3,5-7,9-12H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PQEHFAPASBOBRU-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7687166
• LogD (pH = 7.4): -2.7152925
• Log P: -0.23120253
• Molar Refractivity: 88.4078 cm^3
• Polarizability: 35.09807 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -1.01
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 5