(4aS,8aR)-1-(3-methoxypropyl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 409000
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(nco1)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C17H25N3O4/c1-12-16(24-11-18-12)17(22)19-8-6-14-13(10-19)4-5-15(21)20(14)7-3-9-23-2/h11,13-14H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HNCTZJPAMPBPHC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(4-methyl-1,3-oxazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1972501
• LogD (pH = 7.4): -1.1972495
• Log P: -1.1972495
• Molar Refractivity: 88.3795 cm^3
• Polarizability: 33.548145 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: -0.88
• LOG S: -2.2
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5