methyl (2S)-1-{2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate

• ChemBase ID: 399516
• Molecular Formular: C23H30N2O7
• Molecular Mass: 446.4935
• Monoisotopic Mass: 446.20530131
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC[C@H]1C(=O)OC)c1ccccc1OC
• InChI: InChI=1S/C23H30N2O7/c1-30-13-7-12-25-20(27)15-23(22(25)29,16-8-4-5-10-18(16)31-2)14-19(26)24-11-6-9-17(24)21(28)32-3/h4-5,8,10,17H,6-7,9,11-15H2,1-3H3/t17-,23?/m0/s1
• InChIKey: LUHNLVFHRSOYCR-NVHKAFQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.522213
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3246895
• LogD (pH = 7.4): 0.32468957
• Log P: 0.32468957
• Molar Refractivity: 114.7427 cm^3
• Polarizability: 44.894627 Å^3
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.55
• LOG S: -3.33
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 7