(4aR,8aS)-1-butyl-6-[(4-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 677080
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)C)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O/c1-3-4-12-22-19-11-13-21(15-18(19)9-10-20(22)23)14-17-7-5-16(2)6-8-17/h5-8,18-19H,3-4,9-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: CXIUDMUWCZPSDS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-butyl-6-[(4-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-butyl-6-[(4-methylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-butyl-6-(4-methylbenzyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.04428841
• LogD (pH = 7.4): 1.605425
• Log P: 3.2772284
• Molar Refractivity: 95.8779 cm^3
• Polarizability: 37.327923 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -2.47
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3