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

• ChemBase ID: 852411
• Molecular Formular: C17H21N3OS2
• Molecular Mass: 347.49814
• Monoisotopic Mass: 347.11260431
• SMILES: N1([C@H]2[C@H](CN(c3nccs3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1nccs1
• InChI: InChI=1S/C17H21N3OS2/c21-16-4-3-13-12-19(17-18-7-11-23-17)8-6-15(13)20(16)9-5-14-2-1-10-22-14/h1-2,7,10-11,13,15H,3-6,8-9,12H2/t13-,15+/m0/s1
• InChIKey: HADCOMLLIRSBPJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1,3-thiazol-2-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1,3-thiazol-2-yl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1,3-thiazol-2-yl)-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): 2.8738227
• LogD (pH = 7.4): 2.8755908
• Log P: 2.8756135
• Molar Refractivity: 93.8986 cm^3
• Polarizability: 35.67892 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.27
• LOG S: -3.67
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4