(4aS,8aR)-6-(furan-2-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 792885
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3occc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c23-17-4-3-13-11-21(18(24)16-2-1-9-25-16)7-6-15(13)22(17)8-5-14-10-19-12-20-14/h1-2,9-10,12-13,15H,3-8,11H2,(H,19,20)/t13-,15+/m0/s1
• InChIKey: ICUQLILFCMFMSR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0077811
• LogD (pH = 7.4): -0.2707675
• Log P: -0.21876208
• Molar Refractivity: 91.4277 cm^3
• Polarizability: 34.665073 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.28
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4