N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 552708
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)CC(C(=O)NC2(C(=O)N)CCCCCC2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C19H26N4O3/c20-18(26)19(7-3-1-2-4-8-19)22-17(25)15-10-16(24)23(13-15)12-14-6-5-9-21-11-14/h5-6,9,11,15H,1-4,7-8,10,12-13H2,(H2,20,26)(H,22,25)
• InChIKey: QVJULPDJJQLZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cycloheptyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.017005444
• LogD (pH = 7.4): 0.08826517
• Log P: 0.08927992
• Molar Refractivity: 95.9769 cm^3
• Polarizability: 37.408485 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.83
• LOG S: -1.11
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5