(4aS,8aR)-1-(3-methoxypropyl)-6-(1,3-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 691631
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)c2ncoc2)C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cocn1
• InChI: InChI=1S/C16H23N3O4/c1-22-8-2-6-19-14-5-7-18(9-12(14)3-4-15(19)20)16(21)13-10-23-11-17-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: PTPBXFZHOWWOJZ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-(1,3-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-(1,3-oxazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(1,3-oxazol-4-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.862771
• LogD (pH = 7.4): -0.8627705
• Log P: -0.8627705
• Molar Refractivity: 83.5385 cm^3
• Polarizability: 31.792706 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.34
• LOG S: -1.71
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5