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

• ChemBase ID: 487002
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc(c[nH]1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-8-20-17(22-12)18(26)23-6-5-15-13(10-23)2-3-16(25)24(15)7-4-14-9-19-11-21-14/h8-9,11,13,15H,2-7,10H2,1H3,(H,19,21)(H,20,22)/t13-,15+/m0/s1
• InChIKey: OJGXVHWCLTZZIB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.236853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6793901
• LogD (pH = 7.4): -0.94065195
• Log P: -0.8885637
• Molar Refractivity: 96.0603 cm^3
• Polarizability: 36.380375 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.65
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4