2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 352170
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCO)CC)c1ccccc1)CCc1ncccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)CC
• InChI: InChI=1S/C23H27N3O4/c1-2-25(14-15-27)20(28)16-23(18-8-4-3-5-9-18)17-21(29)26(22(23)30)13-11-19-10-6-7-12-24-19/h3-10,12,27H,2,11,13-17H2,1H3
• InChIKey: BKFCZXBCJSMKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide
• IUPAC Traditional name: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide
• Synonyms: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-ethyl-N-(2-hydroxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6758049
• LogD (pH = 7.4): 0.71915287
• Log P: 0.71973675
• Molar Refractivity: 111.9044 cm^3
• Polarizability: 43.51211 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -4.31
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 8