(4aS,8aR)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 539900
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(on3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1noc(n1)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-19-17(20-24-13)12-21-8-7-16-14(11-21)4-5-18(23)22(16)9-6-15-3-2-10-25-15/h2-3,10,14,16H,4-9,11-12H2,1H3/t14-,16+/m0/s1
• InChIKey: UWIKZZWVZRVPBW-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98270816
• LogD (pH = 7.4): 1.8640071
• Log P: 1.9023002
• Molar Refractivity: 97.8985 cm^3
• Polarizability: 37.020275 Å^3
• Polar Surface Area: 62.47 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: 1.98
• LOG S: -3.52
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5