ethyl 1-{2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxylate

• ChemBase ID: 335324
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)OCC)CCC1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O5/c1-2-34-24(32)20-9-7-13-28(18-20)22(30)14-26(21-10-4-3-5-11-21)15-23(31)29(25(26)33)17-19-8-6-12-27-16-19/h3-6,8,10-12,16,20H,2,7,9,13-15,17-18H2,1H3
• InChIKey: FGVKZBJRAQBVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[2,5-dioxo-3-phenyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.566202
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3944879
• LogD (pH = 7.4): 1.4652643
• Log P: 1.4662663
• Molar Refractivity: 124.4319 cm^3
• Polarizability: 48.466606 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.34
• LOG S: -4.81
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 6