(4aS,8aR)-1-(2-methylpropyl)-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 616458
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)9-20-14-6-8-19(10-12(14)3-4-15(20)21)16(22)13-5-7-17-18-13/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,17,18)/t12-,14+/m0/s1
• InChIKey: OWIFZYMXHSMWAI-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-methylpropyl)-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-methylpropyl)-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-isobutyl-6-(1H-pyrazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7308319
• LogD (pH = 7.4): 0.73032415
• Log P: 0.73084104
• Molar Refractivity: 84.3518 cm^3
• Polarizability: 31.858927 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: -0.16
• LOG S: -2.59
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3