1-[(4aR,8aS)-1-(2-methoxybenzoyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase ID: 647545
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-31-24-14-6-5-13-22(24)26(30)28-17-8-12-21-19-27(18-16-23(21)28)25(29)15-7-11-20-9-3-2-4-10-20/h2-6,9-10,13-14,21,23H,7-8,11-12,15-19H2,1H3/t21-,23+/m1/s1
• InChIKey: KFYLTNSODBIZBP-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(2-methoxybenzoyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(2-methoxybenzoyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• Synonyms: (4aR*,8aS*)-1-(2-methoxybenzoyl)-6-(4-phenylbutanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5411034
• LogD (pH = 7.4): 3.5411038
• Log P: 3.5411038
• Molar Refractivity: 122.325 cm^3
• Polarizability: 47.12332 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -5.12
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5