(4aS,8aS)-2-{[3-(3-methoxyphenyl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 581842
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: [C@@]12([C@H](CN(Cc3cc(c4cc(OC)ccc4)ccc3)CC1)CNCC2)O
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C22H28N2O2/c1-26-21-7-3-6-19(13-21)18-5-2-4-17(12-18)15-24-11-9-22(25)8-10-23-14-20(22)16-24/h2-7,12-13,20,23,25H,8-11,14-16H2,1H3/t20-,22-/m0/s1
• InChIKey: LBHBACZZWHIPMW-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[3-(3-methoxyphenyl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[3-(3-methoxyphenyl)phenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(3'-methoxybiphenyl-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.252115
• LogD (pH = 7.4): -0.77295464
• Log P: 2.1638825
• Molar Refractivity: 105.1268 cm^3
• Polarizability: 42.6414 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -2.82
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4