(2E)-1-[(4aR,8aS)-6-[2-(thiophen-2-yl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-3-(2,5-difluorophenyl)prop-2-en-1-one

• ChemBase ID: 396614
• Molecular Formular: C23H24F2N2O2S
• Molecular Mass: 430.5106664
• Monoisotopic Mass: 430.15265546
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3sccc3)CC2)CCC1)C(=O)/C=C/c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1cccs1)F
• InChI: InChI=1S/C23H24F2N2O2S/c24-18-6-7-20(25)16(13-18)5-8-22(28)27-10-1-3-17-15-26(11-9-21(17)27)23(29)14-19-4-2-12-30-19/h2,4-8,12-13,17,21H,1,3,9-11,14-15H2/b8-5+/t17-,21+/m1/s1
• InChIKey: AFXKAICGKVDFCB-CGWZYXLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aS)-6-[2-(thiophen-2-yl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-3-(2,5-difluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aS)-6-[2-(thiophen-2-yl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-3-(2,5-difluorophenyl)prop-2-en-1-one
• Synonyms: (4aR*,8aS*)-1-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-6-(2-thienylacetyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5131793
• LogD (pH = 7.4): 3.5131807
• Log P: 3.5131807
• Molar Refractivity: 113.7282 cm^3
• Polarizability: 42.69218 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -5.88
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4