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

• ChemBase ID: 502748
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(C#N)ccc2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H27N3O2/c21-13-16-4-3-5-17(12-16)14-22-10-8-19-18(15-22)6-7-20(25)23(19)9-1-2-11-24/h3-5,12,18-19,24H,1-2,6-11,14-15H2/t18-,19+/m0/s1
• InChIKey: SBWPUAHXAUTUNP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6690382
• LogD (pH = 7.4): 0.086720735
• Log P: 1.1832244
• Molar Refractivity: 98.487 cm^3
• Polarizability: 37.99109 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.96
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 6