1-[(4aR,8aR)-7-[2-(2,3-dimethylphenoxy)ethyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 775513
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCOc1c(c(ccc1)C)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCOc1cccc(c1C)C)O
• InChI: InChI=1S/C21H32N2O4/c1-16-5-4-6-19(17(16)2)27-12-11-22-9-7-21(25)8-10-23(14-18(21)13-22)20(24)15-26-3/h4-6,18,25H,7-15H2,1-3H3/t18-,21-/m1/s1
• InChIKey: RLVJXHNJJFFRKY-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-7-[2-(2,3-dimethylphenoxy)ethyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-7-[2-(2,3-dimethylphenoxy)ethyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-[2-(2,3-dimethylphenoxy)ethyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7359545
• LogD (pH = 7.4): 0.02894393
• Log P: 1.0565684
• Molar Refractivity: 105.5687 cm^3
• Polarizability: 41.07092 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.45
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6