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

• ChemBase ID: 434024
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)nonc1C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C17H22N6O3/c1-11-16(21-26-20-11)17(25)22-6-5-14-12(9-22)2-3-15(24)23(14)7-4-13-8-18-10-19-13/h8,10,12,14H,2-7,9H2,1H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: NPUGSNUOXAMTPN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9619621
• LogD (pH = 7.4): -1.2249484
• Log P: -1.172943
• Molar Refractivity: 93.6269 cm^3
• Polarizability: 34.75873 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.03
• LOG S: -3.09
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 4