1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 491932
• Molecular Formular: C28H36N2O5
• Molecular Mass: 480.59584
• Monoisotopic Mass: 480.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1[C@@H](CC=C)CC(=C[C@@H]1CC=C)C)c1cccc(c1)OC
• InChI: InChI=1S/C28H36N2O5/c1-6-9-22-15-20(3)16-23(10-7-2)30(22)26(32)19-28(21-11-8-12-24(17-21)35-5)18-25(31)29(27(28)33)13-14-34-4/h6-8,11-12,15,17,22-23H,1-2,9-10,13-14,16,18-19H2,3-5H3/t22-,23-,28?/m0/s1
• InChIKey: VCTFQOYLNJFUJM-LHZJRAGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 3-{2-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.585161
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0701666
• LogD (pH = 7.4): 3.070168
• Log P: 3.070168
• Molar Refractivity: 136.2997 cm^3
• Polarizability: 52.518654 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -4.61
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9