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

• ChemBase ID: 522839
• Molecular Formular: C15H22N2O3S2
• Molecular Mass: 342.47678
• Monoisotopic Mass: 342.10718457
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2sccc2)CC1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O3S2/c1-22(19,20)16-8-7-14-12(11-16)4-5-15(18)17(14)9-6-13-3-2-10-21-13/h2-3,10,12,14H,4-9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: UHJAIQMQMPDILR-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-methanesulfonyl-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-methanesulfonyl-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(methylsulfonyl)-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): 0.36338335
• LogD (pH = 7.4): 0.36338362
• Log P: 0.36338362
• Molar Refractivity: 86.5906 cm^3
• Polarizability: 34.365906 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -3.23
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3