6-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile

• ChemBase ID: 664776
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: N1([C@H]2[C@H](CN(c3nc(C#N)ccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C19H22N6O/c20-10-15-2-1-3-18(23-15)24-8-7-17-14(12-24)4-5-19(26)25(17)9-6-16-11-21-13-22-16/h1-3,11,13-14,17H,4-9,12H2,(H,21,22)/t14-,17+/m0/s1
• InChIKey: WEYUVXGHBIPHSL-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36044934
• LogD (pH = 7.4): 1.0977651
• Log P: 1.1497743
• Molar Refractivity: 98.0998 cm^3
• Polarizability: 36.994217 Å^3
• Polar Surface Area: 88.91 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: 0.5
• LOG S: -2.45
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4