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

• ChemBase ID: 783185
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H24N4O2/c1-2-3-9-20-14-7-10-19(11-12(14)4-5-15(20)21)16(22)13-6-8-17-18-13/h6,8,12,14H,2-5,7,9-11H2,1H3,(H,17,18)/t12-,14+/m0/s1
• InChIKey: KVRKEIQVYAWJHB-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-butyl-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-butyl-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-butyl-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): 0.810428
• LogD (pH = 7.4): 0.80992
• Log P: 0.8104369
• Molar Refractivity: 84.4812 cm^3
• Polarizability: 31.858927 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.02
• LOG S: -2.75
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4