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

• ChemBase ID: 535133
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: N1([C@H]2[C@H](CN(C(=O)C=C(C)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C=C(C)C
• InChI: InChI=1S/C17H28N2O3/c1-13(2)11-17(21)18-9-7-15-14(12-18)5-6-16(20)19(15)8-4-10-22-3/h11,14-15H,4-10,12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MKEUATWBUISNIG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34160087
• LogD (pH = 7.4): 0.3416026
• Log P: 0.34160262
• Molar Refractivity: 87.1338 cm^3
• Polarizability: 33.460716 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.0
• LOG S: -2.3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5