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

• ChemBase ID: 375919
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H22N6O2/c24-16-2-1-12-10-22(17(25)14-3-6-20-21-14)7-5-15(12)23(16)8-4-13-9-18-11-19-13/h3,6,9,11-12,15H,1-2,4-5,7-8,10H2,(H,18,19)(H,20,21)/t12-,15+/m0/s1
• InChIKey: AGFKEANYIJQUGX-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3780019
• LogD (pH = 7.4): -0.6414967
• Log P: -0.5889744
• Molar Refractivity: 92.3522 cm^3
• Polarizability: 34.614914 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.76
• LOG S: -1.5
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4