(4aR,8aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 510308
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)OC)OC)CC2)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-24-11-10-22-18-8-9-21(13-15(18)5-7-20(22)23)14-16-4-6-17(25-2)12-19(16)26-3/h4,6,12,15,18H,5,7-11,13-14H2,1-3H3/t15-,18+/m1/s1
• InChIKey: JUWFWKUWXKQIAI-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5897932
• LogD (pH = 7.4): 0.18402272
• Log P: 1.0775899
• Molar Refractivity: 100.933 cm^3
• Polarizability: 39.43466 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: 0.39
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4