2-{[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzonitrile

• ChemBase ID: 561566
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C#N)cccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1C#N
• InChI: InChI=1S/C20H27N3O2/c1-25-12-4-10-23-19-9-11-22(15-18(19)7-8-20(23)24)14-17-6-3-2-5-16(17)13-21/h2-3,5-6,18-19H,4,7-12,14-15H2,1H3/t18-,19+/m0/s1
• InChIKey: UNWGVAUYJOZZDM-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}benzonitrile
• Synonyms: 2-{[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7822521
• Log P: 1.3089883
• Molar Refractivity: 98.5936 cm^3
• Polarizability: 38.06415 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9422644

供应商提供(Chembridge)

• Log P: 1.51
• LOG S: -3.24
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0