(4aR,8aS)-6-{[3-(4-chlorophenoxy)phenyl]methyl}-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 653596
• Molecular Formular: C24H29ClN2O3
• Molecular Mass: 428.95166
• Monoisotopic Mass: 428.18667048
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(Oc3ccc(Cl)cc3)ccc2)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-29-14-13-27-23-11-12-26(17-19(23)5-10-24(27)28)16-18-3-2-4-22(15-18)30-21-8-6-20(25)7-9-21/h2-4,6-9,15,19,23H,5,10-14,16-17H2,1H3/t19-,23+/m1/s1
• InChIKey: YCYUKBWVUXCSIZ-XXBNENTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-{[3-(4-chlorophenoxy)phenyl]methyl}-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-{[3-(4-chlorophenoxy)phenyl]methyl}-1-(2-methoxyethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-[3-(4-chlorophenoxy)benzyl]-1-(2-methoxyethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5341933
• LogD (pH = 7.4): 2.262514
• Log P: 3.4972641
• Molar Refractivity: 119.0522 cm^3
• Polarizability: 46.577667 Å^3
• Polar Surface Area: 42.01 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: 5.03
• LOG S: -3.0
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6