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

• ChemBase ID: 398928
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1ccc(CC(C)C)cc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)CC(C)C)O
• InChI: InChI=1S/C22H34N2O3/c1-17(2)12-18-4-6-19(7-5-18)13-23-10-8-22(26)9-11-24(15-20(22)14-23)21(25)16-27-3/h4-7,17,20,26H,8-16H2,1-3H3/t20-,22-/m1/s1
• InChIKey: MVNCJFJPIMSOEX-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1687405
• LogD (pH = 7.4): 0.5578329
• Log P: 1.799727
• Molar Refractivity: 108.3385 cm^3
• Polarizability: 42.30058 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.91
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6