N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 381865
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cnccc1)C1CCCCCC1
• Canonical SMILES: O=C(Cc1cccnc1)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H25N3O2/c22-17(10-14-6-5-9-19-12-14)20-15-11-18(23)21(13-15)16-7-3-1-2-4-8-16/h5-6,9,12,15-16H,1-4,7-8,10-11,13H2,(H,20,22)
• InChIKey: TVBSLYIUQOHUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2164996
• LogD (pH = 7.4): 1.2963951
• Log P: 1.297542
• Molar Refractivity: 87.6436 cm^3
• Polarizability: 34.329853 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.02
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4