(4aR,8aS)-1-(2,2-diphenylethyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 340615
• Molecular Formular: C32H38N2O2
• Molecular Mass: 482.65632
• Monoisotopic Mass: 482.29332847
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cc(c(cc3C)OC)C)CC2)CCC1=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H38N2O2/c1-23-19-31(36-3)24(2)18-28(23)21-33-17-16-30-27(20-33)14-15-32(35)34(30)22-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,18-19,27,29-30H,14-17,20-22H2,1-3H3/t27-,30+/m1/s1
• InChIKey: MESZZDAYOALALM-OFSOJUDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(2,2-diphenylethyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(2,2-diphenylethyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(2,2-diphenylethyl)-6-(4-methoxy-2,5-dimethylbenzyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5871694
• LogD (pH = 7.4): 4.1473403
• Log P: 5.8209906
• Molar Refractivity: 147.4429 cm^3
• Polarizability: 57.144768 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 6.0
• LOG S: -4.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6