N-(4-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]methyl}phenyl)acetamide

• ChemBase ID: 645740
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CC(C1)NCc1ccc(NC(=O)C)cc1)C1CCCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-15(24)22-17-10-8-16(9-11-17)13-21-18-12-20(25)23(14-18)19-6-4-2-3-5-7-19/h8-11,18-19,21H,2-7,12-14H2,1H3,(H,22,24)
• InChIKey: ICWTZVQZIDSESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(1-cycloheptyl-5-oxo-3-pyrrolidinyl)amino]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5633218
• LogD (pH = 7.4): 1.1027409
• Log P: 2.2567918
• Molar Refractivity: 99.885 cm^3
• Polarizability: 38.57909 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -3.29
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5