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

• ChemBase ID: 424637
• Molecular Formular: C15H23N3OS2
• Molecular Mass: 325.49262
• Monoisotopic Mass: 325.12825437
• SMILES: N1([C@H]2[C@H](CN(c3nccs3)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccs1
• InChI: InChI=1S/C15H23N3OS2/c1-20-9-2-7-18-13-5-8-17(15-16-6-10-21-15)11-12(13)3-4-14(18)19/h6,10,12-13H,2-5,7-9,11H2,1H3/t12-,13+/m0/s1
• InChIKey: YBWQRUUWBKECNU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9560431
• LogD (pH = 7.4): 1.9578115
• Log P: 1.9578341
• Molar Refractivity: 89.368 cm^3
• Polarizability: 34.164375 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: 1.52
• LOG S: -2.87
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5