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

• ChemBase ID: 760314
• 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)c(nco1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C18H23N5O3/c1-12-17(26-11-21-12)18(25)22-6-5-15-13(9-22)2-3-16(24)23(15)7-4-14-8-19-10-20-14/h8,10-11,13,15H,2-7,9H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: RZMGVLDLQYAEEF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methyl-1,3-oxazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(4-methyl-1,3-oxazol-5-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): -2.0747652
• LogD (pH = 7.4): -1.3377515
• Log P: -1.2857461
• Molar Refractivity: 94.2152 cm^3
• Polarizability: 35.577576 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: -1.29
• LOG S: -2.01
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 4