1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one

• ChemBase ID: 711785
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1cccs1)COc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c24-21(16-25-18-7-2-1-3-8-18)23-12-10-20-17(14-23)6-4-11-22(20)15-19-9-5-13-26-19/h1-3,5,7-9,13,17,20H,4,6,10-12,14-16H2/t17-,20+/m1/s1
• InChIKey: FFCDMLKLMBBEGY-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• Synonyms: (4aR*,8aS*)-6-(phenoxyacetyl)-1-(2-thienylmethyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.583092
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26903886
• LogD (pH = 7.4): 1.1737442
• Log P: 3.0484874
• Molar Refractivity: 104.4608 cm^3
• Polarizability: 40.78207 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -2.57
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5