3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide

• ChemBase ID: 851777
• Molecular Formular: C23H34N2O5
• Molecular Mass: 418.52646
• Monoisotopic Mass: 418.2467722
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCC2(O)CCCCC2)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCC2(O)CCCCC2)CCC(=O)N1
• InChI: InChI=1S/C23H34N2O5/c1-29-18-7-6-17(14-19(18)30-2)15-22(13-9-21(27)25-22)12-8-20(26)24-16-23(28)10-4-3-5-11-23/h6-7,14,28H,3-5,8-13,15-16H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: DVTVLHHHISGJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide
• IUPAC Traditional name: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide
• Synonyms: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1-hydroxycyclohexyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910063
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.555046
• LogD (pH = 7.4): 1.5550461
• Log P: 1.5550462
• Molar Refractivity: 113.5657 cm^3
• Polarizability: 44.589474 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.0
• LOG S: -2.51
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7