(4aR,8aS)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 452983
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(c(cc3)OC)C)C)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c1-17-18(2)23(29-3)8-6-20(17)15-26-12-10-22-21(16-26)7-9-24(28)27(22)14-19-5-4-11-25-13-19/h4-6,8,11,13,21-22H,7,9-10,12,14-16H2,1-3H3/t21-,22+/m1/s1
• InChIKey: AUGUMXSMJRVRCB-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47747776
• LogD (pH = 7.4): 1.1531682
• Log P: 2.81588
• Molar Refractivity: 115.9644 cm^3
• Polarizability: 44.76205 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -1.31
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4