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

• ChemBase ID: 534956
• Molecular Formular: C23H26N2O3S
• Molecular Mass: 410.52914
• Monoisotopic Mass: 410.1664137
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1)C(=O)/C=C/c1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)/C=C/c1cccs1)COc1ccccc1
• InChI: InChI=1S/C23H26N2O3S/c26-22(11-10-20-9-5-15-29-20)25-13-4-6-18-16-24(14-12-21(18)25)23(27)17-28-19-7-2-1-3-8-19/h1-3,5,7-11,15,18,21H,4,6,12-14,16-17H2/b11-10+/t18-,21+/m1/s1
• InChIKey: LXGQKBPILIBBAM-ZXFANKLMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.583088
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.910339
• LogD (pH = 7.4): 2.9103405
• Log P: 2.9103405
• Molar Refractivity: 114.5356 cm^3
• Polarizability: 43.988342 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.4