1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 361870
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC2c2ccccc2OC)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H34N2O5/c1-35-24-15-7-5-12-21(24)23-14-9-17-30(23)26(32)18-29(22-13-6-8-16-25(22)36-2)19-27(33)31(28(29)34)20-10-3-4-11-20/h5-8,12-13,15-16,20,23H,3-4,9-11,14,17-19H2,1-2H3
• InChIKey: MITOSQRLCKYGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.493368
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4571424
• LogD (pH = 7.4): 3.4571424
• Log P: 3.4571424
• Molar Refractivity: 135.394 cm^3
• Polarizability: 52.88542 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.59
• LOG S: -5.36
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5