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

• ChemBase ID: 326758
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C1CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C27H33N3O4/c1-29(22-12-6-3-7-13-22)24(31)18-27(21-10-4-2-5-11-21)19-25(32)30(26(27)33)16-9-17-34-23-14-8-15-28-20-23/h2,4-5,8,10-11,14-15,20,22H,3,6-7,9,12-13,16-19H2,1H3
• InChIKey: XXTDSASFASRRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.607105
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.443495
• LogD (pH = 7.4): 2.5123806
• Log P: 2.5133529
• Molar Refractivity: 128.5055 cm^3
• Polarizability: 50.201923 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -5.34
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9