(4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 399879
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H28N4OS/c1-13-15(19-12-18-13)11-20-8-6-16-14(10-20)4-5-17(22)21(16)7-3-9-23-2/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
• InChIKey: UXHSORYKCQPQNA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[(5-methyl-3H-imidazol-4-yl)methyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3685846
• LogD (pH = 7.4): -0.4872162
• Log P: 0.3810455
• Molar Refractivity: 96.2242 cm^3
• Polarizability: 37.183826 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.55
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6