(4aS,8aR)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 433707
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)/C=C/c3cn(nc3)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)/C=C/c1cnn(c1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)11-23-17-8-9-22(13-16(17)5-7-19(23)25)18(24)6-4-15-10-20-21(3)12-15/h4,6,10,12,14,16-17H,5,7-9,11,13H2,1-3H3/b6-4+/t16-,17+/m0/s1
• InChIKey: SJAQSTLGLRKWPG-JSYWMUGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-methylpropyl)-6-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-isobutyl-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97385335
• LogD (pH = 7.4): 0.97392344
• Log P: 0.97392434
• Molar Refractivity: 109.6855 cm^3
• Polarizability: 37.319206 Å^3
• Polar Surface Area: 58.44 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: 1.19
• LOG S: -2.73
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4