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

• ChemBase ID: 447430
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)noc(c1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-8-15(21-26-12)18(25)22-6-5-16-13(10-22)2-3-17(24)23(16)7-4-14-9-19-11-20-14/h8-9,11,13,16H,2-7,10H2,1H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: UNTNFJCAFFLDLZ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methylisoxazol-3-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): -1.1180708
• LogD (pH = 7.4): -0.3810571
• Log P: -0.32905167
• Molar Refractivity: 95.2565 cm^3
• Polarizability: 35.581066 Å^3
• Polar Surface Area: 95.33 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: -1.33
• LOG S: -1.97
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 4