(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 364402
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2c(OC)cccc2)CCC1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H32N2O3/c1-30-23-12-9-20(10-13-23)18-28-24-15-17-27(19-22(24)11-14-26(28)29)16-5-7-21-6-3-4-8-25(21)31-2/h3-10,12-13,22,24H,11,14-19H2,1-2H3/b7-5+/t22-,24+/m1/s1
• InChIKey: OIQJYLUISQXFIK-KQAUKTGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(4-methoxybenzyl)-6-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71003467
• LogD (pH = 7.4): 2.4795105
• Log P: 3.458954
• Molar Refractivity: 124.8207 cm^3
• Polarizability: 48.174747 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: 3.63
• LOG S: -3.17
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5