(4aS,8aR)-6-(5-acetylpyridin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 633403
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1([C@H]2[C@H](CN(c3ncc(C(=O)C)cc3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C21H27N5O2/c1-16(27)17-3-5-20(23-13-17)25-11-7-19-18(14-25)4-6-21(28)26(19)10-2-9-24-12-8-22-15-24/h3,5,8,12-13,15,18-19H,2,4,6-7,9-11,14H2,1H3/t18-,19+/m0/s1
• InChIKey: SNYVHWYIHGJVMF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(5-acetylpyridin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-acetylpyridin-2-yl)-1-[3-(imidazol-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(5-acetylpyridin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.075636
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16458678
• LogD (pH = 7.4): 0.43711466
• Log P: 0.50787425
• Molar Refractivity: 108.2143 cm^3
• Polarizability: 40.733147 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.88
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6