(4aR,8aR)-1-(2,4-dimethoxybenzoyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine

• ChemBase ID: 418243
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C(=O)(N1[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-30-22-12-13-23(25(18-22)31-2)26(29)28-16-7-11-21-19-27(17-14-24(21)28)15-6-10-20-8-4-3-5-9-20/h3-6,8-10,12-13,18,21,24H,7,11,14-17,19H2,1-2H3/b10-6+/t21-,24-/m1/s1
• InChIKey: UFMGSPFAFZFTSW-WUIXQLRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-1-(2,4-dimethoxybenzoyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aR)-1-(2,4-dimethoxybenzoyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aR*)-1-(2,4-dimethoxybenzoyl)-6-[(2E)-3-phenyl-2-propen-1-yl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83088094
• LogD (pH = 7.4): 2.5671785
• Log P: 3.7674499
• Molar Refractivity: 125.5243 cm^3
• Polarizability: 47.95685 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.21
• LOG S: -4.24
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4