(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 680958
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: n1c(noc1C(C)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-12(2)16-18-17(19-23-16)20-9-7-14-13(11-20)5-6-15(22)21(14)8-4-10-24-3/h12-14H,4-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GOBMTNOHURXURD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3381884
• LogD (pH = 7.4): 2.3381898
• Log P: 2.3381898
• Molar Refractivity: 98.8905 cm^3
• Polarizability: 36.957745 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: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -2.98
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6