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

• ChemBase ID: 333733
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C15H22N4O2/c1-2-8-19-13-6-9-18(10-11(13)3-4-14(19)20)15(21)12-5-7-16-17-12/h5,7,11,13H,2-4,6,8-10H2,1H3,(H,16,17)/t11-,13+/m0/s1
• InChIKey: WJSURKFRVYBURE-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-propyl-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-propyl-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-propyl-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): 0.3658594
• LogD (pH = 7.4): 0.36535135
• Log P: 0.3658682
• Molar Refractivity: 79.8802 cm^3
• Polarizability: 30.025171 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: -0.51
• LOG S: -2.19
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3