2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase ID: 449176
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(c1ccccc1)O)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-30(20-24(32)21-10-4-2-5-11-21)25(33)18-28(22-12-6-3-7-13-22)19-26(34)31(27(28)35)17-15-23-14-8-9-16-29-23/h2-14,16,24,32H,15,17-20H2,1H3
• InChIKey: HHGMZFZIYLVUOQ-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-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC Traditional name: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• Synonyms: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0931635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1032372
• LogD (pH = 7.4): 2.146585
• Log P: 2.1471689
• Molar Refractivity: 131.4386 cm^3
• Polarizability: 51.248093 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: 2.46
• LOG S: -5.87
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 9