(4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 335497
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3ccc(=O)cc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ccc(=O)cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)11-22-17-7-10-21(12-15(17)3-4-18(22)24)19(25)13-20-8-5-16(23)6-9-20/h5-6,8-9,14-15,17H,3-4,7,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: VJBFNQDLTCBABK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-methylpropyl)-6-[2-(4-oxopyridin-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-isobutyl-6-[(4-oxo-1(4H)-pyridinyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.425684
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54476017
• LogD (pH = 7.4): 0.5447609
• Log P: 0.5447609
• Molar Refractivity: 96.7179 cm^3
• Polarizability: 36.699272 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.92
• LOG S: -2.5
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 4