4-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase ID: 622014
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(C#N)cc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C21H23N5O2/c22-11-15-1-3-16(4-2-15)21(28)25-9-8-19-17(13-25)5-6-20(27)26(19)10-7-18-12-23-14-24-18/h1-4,12,14,17,19H,5-10,13H2,(H,23,24)/t17-,19+/m0/s1
• InChIKey: ZJKGLNFSLTYPFI-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]benzonitrile
• Synonyms: 4-{[(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21193182
• LogD (pH = 7.4): 0.52508205
• Log P: 0.57708746
• Molar Refractivity: 104.7584 cm^3
• Polarizability: 39.582245 Å^3
• Polar Surface Area: 93.09 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: 0.0
• LOG S: -3.53
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4