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

• ChemBase ID: 390471
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)c2nocc2)C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C18H23N5O3/c24-17-3-2-14-12-22(18(25)15-5-11-26-20-15)9-4-16(14)23(17)8-1-7-21-10-6-19-13-21/h5-6,10-11,13-14,16H,1-4,7-9,12H2/t14-,16+/m0/s1
• InChIKey: HUIKPKSZPLILSR-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(1,2-oxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(1,2-oxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(isoxazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0190505
• LogD (pH = 7.4): -0.55487925
• Log P: -0.48621407
• Molar Refractivity: 95.1681 cm^3
• Polarizability: 35.65552 Å^3
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.51
• LOG S: -1.83
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5