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

• ChemBase ID: 346446
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)/C=C/c3cn(nc3)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C18H26N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h4,6,11-12,15-16H,3,5,7-10,13H2,1-2H3/b6-4+/t15-,16+/m0/s1
• InChIKey: ISDXFSJRYKSTDE-INCBCAAFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6088808
• LogD (pH = 7.4): 0.6089506
• Log P: 0.6089515
• Molar Refractivity: 105.2139 cm^3
• Polarizability: 35.48103 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: 0.84
• LOG S: -2.33
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4