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

• ChemBase ID: 844033
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)6-10-21-15-7-9-20(11-13(15)3-4-16(21)22)17(23)14-5-8-18-19-14/h5,8,12-13,15H,3-4,6-7,9-11H2,1-2H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: STVYKOBHXIBEFL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methylbutyl)-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methylbutyl)-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methylbutyl)-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): 1.0974472
• LogD (pH = 7.4): 1.0969391
• Log P: 1.097456
• Molar Refractivity: 89.0298 cm^3
• Polarizability: 33.693916 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: 0.37
• LOG S: -1.84
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4