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

• ChemBase ID: 714197
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: N1([C@H]2[C@H](CN(c3nccs3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1nccs1
• InChI: InChI=1S/C17H23N5OS/c23-16-3-2-14-12-21(17-19-6-11-24-17)9-4-15(14)22(16)8-1-7-20-10-5-18-13-20/h5-6,10-11,13-15H,1-4,7-9,12H2/t14-,15+/m0/s1
• InChIKey: VKFIOXXTEYRYAV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3818574
• LogD (pH = 7.4): 0.8477966
• Log P: 0.9164844
• Molar Refractivity: 94.3366 cm^3
• Polarizability: 35.68548 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.5
• LOG S: -2.15
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5