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

• ChemBase ID: 831978
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)c2ccc(cc2)CCC)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)COC)O
• InChI: InChI=1S/C21H30N2O4/c1-3-4-16-5-7-17(8-6-16)20(25)23-12-10-21(26)9-11-22(13-18(21)14-23)19(24)15-27-2/h5-8,18,26H,3-4,9-15H2,1-2H3/t18-,21-/m0/s1
• InChIKey: KBBCNOACNCSFCP-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8693033
• LogD (pH = 7.4): 0.86930346
• Log P: 0.86930346
• Molar Refractivity: 104.119 cm^3
• Polarizability: 39.945045 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.83
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5