(4aS,8aR)-6-[3-(methylsulfanyl)propanoyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 643306
• Molecular Formular: C18H26N2O2S2
• Molecular Mass: 366.54124
• Monoisotopic Mass: 366.14357008
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCSC)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: CSCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C18H26N2O2S2/c1-23-12-8-17(21)19-9-7-16-14(13-19)4-5-18(22)20(16)10-6-15-3-2-11-24-15/h2-3,11,14,16H,4-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: UHXWFYUOCRTHMM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9264876
• LogD (pH = 7.4): 1.926488
• Log P: 1.926488
• Molar Refractivity: 100.0708 cm^3
• Polarizability: 38.796158 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -4.06
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6