(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 563393
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H24N4O3/c1-13-2-4-15(26-13)7-11-23-17-8-10-22(12-14(17)3-5-18(23)24)19(25)16-6-9-20-21-16/h2,4,6,9,14,17H,3,5,7-8,10-12H2,1H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: ZWEQIGUXHOADEX-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-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): 0.53077
• LogD (pH = 7.4): 0.5302618
• Log P: 0.5307787
• Molar Refractivity: 97.6262 cm^3
• Polarizability: 36.42091 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.31
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4