(4aS,8aR)-6-(oxan-4-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 691752
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@H](CN(CC2)C2CCOCC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N2O2/c24-21-7-6-18-16-22(19-10-14-25-15-11-19)12-9-20(18)23(21)13-8-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2/t18-,20+/m0/s1
• InChIKey: BUMMRVVOXPGZCP-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(oxan-4-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(oxan-4-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-phenylethyl)-6-(tetrahydro-2H-pyran-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7498213
• LogD (pH = 7.4): -0.69420624
• Log P: 1.6897552
• Molar Refractivity: 100.1936 cm^3
• Polarizability: 39.194725 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.46
• LOG S: -5.51
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4