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

• ChemBase ID: 594488
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnccc3)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H25N3O2S/c1-24-11-3-9-21-16-7-10-20(13-15(16)5-6-17(21)22)18(23)14-4-2-8-19-12-14/h2,4,8,12,15-16H,3,5-7,9-11,13H2,1H3/t15-,16+/m0/s1
• InChIKey: DRUNOQRBMIEQOO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58212227
• LogD (pH = 7.4): 0.5870048
• Log P: 0.5870674
• Molar Refractivity: 96.9726 cm^3
• Polarizability: 37.182426 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.49
• LOG S: -2.15
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5