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

• ChemBase ID: 442360
• Molecular Formular: C17H30N2O3S
• Molecular Mass: 342.4967
• Monoisotopic Mass: 342.19771383
• SMILES: N1([C@H]2[C@H](CN(C(=O)COC(C)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COC(C)C
• InChI: InChI=1S/C17H30N2O3S/c1-13(2)22-12-17(21)18-9-7-15-14(11-18)5-6-16(20)19(15)8-4-10-23-3/h13-15H,4-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: LKJVKJODYHHASA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.808199
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54982644
• LogD (pH = 7.4): 0.54982686
• Log P: 0.54982686
• Molar Refractivity: 94.0798 cm^3
• Polarizability: 36.769516 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -3.12
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7