(4aR,8aS)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(3-ethoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 521068
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)CCC1=O)CCCOCC
• Canonical SMILES: CCOCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C22H31ClN2O2/c1-2-27-14-6-12-25-21-11-13-24(16-19(21)9-10-22(25)26)17-20(23)15-18-7-4-3-5-8-18/h3-5,7-8,15,19,21H,2,6,9-14,16-17H2,1H3/b20-15-/t19-,21+/m1/s1
• InChIKey: NPEWBJLVBIXSHI-VWOSWCIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7048799
• LogD (pH = 7.4): 2.3249862
• Log P: 2.6563787
• Molar Refractivity: 112.6554 cm^3
• Polarizability: 43.419132 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -3.15
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6