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

• ChemBase ID: 554980
• Molecular Formular: C27H29N3O4S
• Molecular Mass: 491.60186
• Monoisotopic Mass: 491.18787742
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C(c1sccc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-20(23-12-7-16-35-23)29(2)24(31)17-27(21-9-4-3-5-10-21)18-25(32)30(26(27)33)14-8-15-34-22-11-6-13-28-19-22/h3-7,9-13,16,19-20H,8,14-15,17-18H2,1-2H3
• InChIKey: AFYDONUTMOKIST-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-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• Synonyms: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[1-(2-thienyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.607098
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6981542
• LogD (pH = 7.4): 2.7670395
• Log P: 2.7680118
• Molar Refractivity: 133.4126 cm^3
• Polarizability: 51.819366 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.59
• LOG S: -5.26
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 10