(4aR,8aS)-1-(3-ethoxypropyl)-6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 401361
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3nc(sc3)c3ccccc3)CC2)CCC1=O)CCCOCC
• Canonical SMILES: CCOCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C24H31N3O3S/c1-2-30-14-6-12-27-21-11-13-26(16-19(21)9-10-22(27)28)23(29)15-20-17-31-24(25-20)18-7-4-3-5-8-18/h3-5,7-8,17,19,21H,2,6,9-16H2,1H3/t19-,21+/m1/s1
• InChIKey: KDLJYTYCLDNRPD-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(3-ethoxypropyl)-6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(3-ethoxypropyl)-6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(3-ethoxypropyl)-6-[(2-phenyl-1,3-thiazol-4-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2157247
• LogD (pH = 7.4): 2.2158725
• Log P: 2.2158744
• Molar Refractivity: 131.9391 cm^3
• Polarizability: 47.656586 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.74
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6