[(4aS,8aR)-6-{furo[3,2-c]pyridin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 706043
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(N2C[C@@]3([C@@H](CC2)NCCC3)CO)c2c(occ2)ccn1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1nccc2c1cco2
• InChI: InChI=1S/C16H21N3O2/c20-11-16-5-1-6-17-14(16)3-8-19(10-16)15-12-4-9-21-13(12)2-7-18-15/h2,4,7,9,14,17,20H,1,3,5-6,8,10-11H2/t14-,16-/m1/s1
• InChIKey: ZHGHYZKVZFWVBJ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-{furo[3,2-c]pyridin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-{furo[3,2-c]pyridin-4-yl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-furo[3,2-c]pyridin-4-yloctahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5168097
• LogD (pH = 7.4): -1.3426607
• Log P: 0.92289615
• Molar Refractivity: 81.0441 cm^3
• Polarizability: 32.21251 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -1.1
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 2