2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxolan-3-yl)acetamide

• ChemBase ID: 567982
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C1CCOC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C1CCOC1
• InChI: InChI=1S/C25H29N3O5/c1-27(20-10-14-32-18-20)22(29)15-25(19-7-3-2-4-8-19)16-23(30)28(24(25)31)12-6-13-33-21-9-5-11-26-17-21/h2-5,7-9,11,17,20H,6,10,12-16,18H2,1H3
• InChIKey: WCASZNWDXOYJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxolan-3-yl)acetamide
• IUPAC Traditional name: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxolan-3-yl)acetamide
• Synonyms: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-(tetrahydro-3-furanyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.607103
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5454509
• LogD (pH = 7.4): 0.6143364
• Log P: 0.61530876
• Molar Refractivity: 121.1014 cm^3
• Polarizability: 47.23445 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.25
• LOG S: -3.36
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 9