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

• ChemBase ID: 488843
• Molecular Formular: C26H38N2O2
• Molecular Mass: 410.59212
• Monoisotopic Mass: 410.29332847
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2ccc(cc2)OC)CCC1=O)CCC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCC1CCCCC1
• InChI: InChI=1S/C26H38N2O2/c1-30-24-12-9-22(10-13-24)8-5-17-27-18-16-25-23(20-27)11-14-26(29)28(25)19-15-21-6-3-2-4-7-21/h5,8-10,12-13,21,23,25H,2-4,6-7,11,14-20H2,1H3/b8-5+/t23-,25+/m1/s1
• InChIKey: DINLKPJUOBJDNO-QKTHRAHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4627184
• LogD (pH = 7.4): 3.205986
• Log P: 4.3730507
• Molar Refractivity: 124.1679 cm^3
• Polarizability: 48.23454 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.3
• LOG S: -4.17
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6