N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 446630
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cc(OC)ccc1)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C
• InChI: InChI=1S/C28H29N3O4/c1-20-8-4-5-12-24(20)28(15-25(32)30(2)18-21-9-6-11-23(14-21)35-3)16-26(33)31(27(28)34)19-22-10-7-13-29-17-22/h4-14,17H,15-16,18-19H2,1-3H3
• InChIKey: WNYPSZVZZHIBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-(3-methoxybenzyl)-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.557655
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.742991
• LogD (pH = 7.4): 2.8137674
• Log P: 2.8147695
• Molar Refractivity: 132.8033 cm^3
• Polarizability: 51.226566 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -4.27
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 7