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

• ChemBase ID: 789731
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC(C)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncoc1C1CC1)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)9-22-15-7-8-21(10-14(15)5-6-16(22)23)19(24)17-18(13-3-4-13)25-11-20-17/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZXFAHRJSXRIPHA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99187833
• LogD (pH = 7.4): 0.99187905
• Log P: 0.99187905
• Molar Refractivity: 93.7169 cm^3
• Polarizability: 35.763756 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -2.48
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4