(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 579054
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: N1([C@H]2[C@H](CN(C(=O)CSc3ncccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H27N3O3S/c1-25-12-4-10-22-16-8-11-21(13-15(16)6-7-18(22)23)19(24)14-26-17-5-2-3-9-20-17/h2-3,5,9,15-16H,4,6-8,10-14H2,1H3/t15-,16+/m0/s1
• InChIKey: DIGKWAWLUNGKBQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(pyridin-2-ylsulfanyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(pyridin-2-ylthio)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.787853
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3207088
• LogD (pH = 7.4): 0.32352054
• Log P: 0.3235565
• Molar Refractivity: 103.0926 cm^3
• Polarizability: 39.943924 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -3.02
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7