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

• ChemBase ID: 445490
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(on3)CC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CCc1onc(n1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H26N4O2S/c1-2-18-20-17(21-25-18)13-22-9-8-16-14(12-22)5-6-19(24)23(16)10-7-15-4-3-11-26-15/h3-4,11,14,16H,2,5-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: LDDCMZFKTMQSTE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(5-ethyl-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-ethyl-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-ethyl-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): 1.669268
• LogD (pH = 7.4): 2.516451
• Log P: 2.5512702
• Molar Refractivity: 102.5254 cm^3
• Polarizability: 38.85391 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.51
• LOG S: -4.07
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6