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

• ChemBase ID: 580188
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)c(nns1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C17H22N6O2S/c1-11-16(26-21-20-11)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: FDJBYCVPFIWRHT-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(4-methyl-1,2,3-thiadiazol-5-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): -1.2154808
• LogD (pH = 7.4): -0.47846696
• Log P: -0.42646152
• Molar Refractivity: 97.7104 cm^3
• Polarizability: 36.56123 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.7
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4