N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase ID: 570690
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C1(=O)N(CCC1C(=O)NCC1(N(C)C)CCCCC1)c1ccccc1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)C1CCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-22(2)20(12-7-4-8-13-20)15-21-18(24)17-11-14-23(19(17)25)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,21,24)
• InChIKey: LGTVVGLFRPMHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.123554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1827741
• LogD (pH = 7.4): 0.123737626
• Log P: 2.1951213
• Molar Refractivity: 98.8657 cm^3
• Polarizability: 38.582943 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -2.47
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4