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

• ChemBase ID: 548863
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cnccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O3/c1-25-11-3-9-22-17-7-10-21(14-16(17)5-6-18(22)23)19(24)12-15-4-2-8-20-13-15/h2,4,8,13,16-17H,3,5-7,9-12,14H2,1H3/t16-,17+/m0/s1
• InChIKey: HHDAKZBYPHCTPH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50905377
• LogD (pH = 7.4): -0.42916614
• Log P: -0.42801926
• Molar Refractivity: 95.0956 cm^3
• Polarizability: 36.87557 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.27
• LOG S: -1.96
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6