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

• ChemBase ID: 639152
• Molecular Formular: C16H24N2O3S2
• Molecular Mass: 356.50336
• Monoisotopic Mass: 356.12283464
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2sccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C16H24N2O3S2/c1-2-23(20,21)17-9-8-15-13(12-17)5-6-16(19)18(15)10-7-14-4-3-11-22-14/h3-4,11,13,15H,2,5-10,12H2,1H3/t13-,15+/m0/s1
• InChIKey: AWVOLSNRVSQIIQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87238055
• LogD (pH = 7.4): 0.8723808
• Log P: 0.8723808
• Molar Refractivity: 91.463 cm^3
• Polarizability: 36.19676 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -3.79
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4