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

• ChemBase ID: 788758
• Molecular Formular: C17H24FN3OS
• Molecular Mass: 337.4553632
• Monoisotopic Mass: 337.16241162
• SMILES: N1([C@H]2[C@H](CN(c3ncccc3F)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1F
• InChI: InChI=1S/C17H24FN3OS/c1-23-11-3-9-21-15-7-10-20(12-13(15)5-6-16(21)22)17-14(18)4-2-8-19-17/h2,4,8,13,15H,3,5-7,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: HZBPZAFCFNHCCM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1172888
• LogD (pH = 7.4): 2.13406
• Log P: 2.1342783
• Molar Refractivity: 93.0593 cm^3
• Polarizability: 35.158417 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.35
• LOG S: -3.67
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5