1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(4-chlorophenoxy)ethan-1-one

• ChemBase ID: 385837
• Molecular Formular: C21H25ClN2O2S
• Molecular Mass: 404.9534
• Monoisotopic Mass: 404.13252673
• SMILES: N1([C@H]2[C@@H](CN(Cc3cscc3)CC2)CCC1)C(=O)COc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC[C@H]2[C@H]1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C21H25ClN2O2S/c22-18-3-5-19(6-4-18)26-14-21(25)24-9-1-2-17-13-23(10-7-20(17)24)12-16-8-11-27-15-16/h3-6,8,11,15,17,20H,1-2,7,9-10,12-14H2/t17-,20-/m1/s1
• InChIKey: PHLVEHJXMVZKLV-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(4-chlorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(4-chlorophenoxy)ethanone
• Synonyms: (4aR*,8aR*)-1-[(4-chlorophenoxy)acetyl]-6-(3-thienylmethyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.552094
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46091866
• LogD (pH = 7.4): 2.1508908
• Log P: 3.5200925
• Molar Refractivity: 109.4815 cm^3
• Polarizability: 42.649246 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: 4.47
• LOG S: -3.6
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5