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

• ChemBase ID: 499376
• Molecular Formular: C25H33ClN2O2
• Molecular Mass: 428.99472
• Monoisotopic Mass: 428.22305599
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3c(Cl)cccc3)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCC1CCCCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C25H33ClN2O2/c26-22-9-5-4-8-20(22)10-12-24(29)27-16-15-23-21(18-27)11-13-25(30)28(23)17-14-19-6-2-1-3-7-19/h4-5,8-10,12,19,21,23H,1-3,6-7,11,13-18H2/b12-10+/t21-,23+/m1/s1
• InChIKey: JRRURJVWYPPEDD-HRQOKUPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3867025
• LogD (pH = 7.4): 4.386704
• Log P: 4.386704
• Molar Refractivity: 122.2657 cm^3
• Polarizability: 47.2465 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.26
• LOG S: -5.69
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5