1-[(4aR,8aR)-4a-hydroxy-7-[(4-methylnaphthalen-1-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 702256
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1c2c(c(cc1)C)cccc2)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c2c1cccc2)C)O
• InChI: InChI=1S/C23H30N2O3/c1-17-7-8-18(21-6-4-3-5-20(17)21)13-24-11-9-23(27)10-12-25(15-19(23)14-24)22(26)16-28-2/h3-8,19,27H,9-16H2,1-2H3/t19-,23-/m1/s1
• InChIKey: IGAVFGBMADOYBQ-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-methylnaphthalen-1-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-methylnaphthalen-1-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(4-methyl-1-naphthyl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6654657
• LogD (pH = 7.4): -0.16079679
• Log P: 1.6130472
• Molar Refractivity: 111.0381 cm^3
• Polarizability: 44.292286 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.82
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4