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

• ChemBase ID: 485278
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(nc(sc1)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)c1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-12-21-15(10-26-12)18(25)22-6-5-16-13(9-22)2-3-17(24)23(16)7-4-14-8-19-11-20-14/h8,10-11,13,16H,2-7,9H2,1H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: ZNZGEJYOPVYTGL-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.900323
• LogD (pH = 7.4): -0.16330636
• Log P: -0.1113009
• Molar Refractivity: 98.3139 cm^3
• Polarizability: 37.36234 Å^3
• Polar Surface Area: 82.19 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: -0.77
• LOG S: -2.57
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4