(4aS,8aR)-6-(1H-imidazole-2-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 741215
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc[nH]3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncc[nH]1)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)9-20-13-5-8-19(10-12(13)3-4-14(20)21)16(22)15-17-6-7-18-15/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: HXUZGQDHZMWUCC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1H-imidazole-2-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1H-imidazole-2-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1H-imidazol-2-ylcarbonyl)-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.824813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29757473
• LogD (pH = 7.4): 0.29828358
• Log P: 0.29988158
• Molar Refractivity: 83.4684 cm^3
• Polarizability: 31.865877 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -1.92
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3