1-(cyclohexylmethyl)-4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 572848
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(C(=O)CC(C1)NCc1n(ccn1)C)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NCc1nccn1C
• InChI: InChI=1S/C16H26N4O/c1-19-8-7-17-15(19)10-18-14-9-16(21)20(12-14)11-13-5-3-2-4-6-13/h7-8,13-14,18H,2-6,9-12H2,1H3
• InChIKey: LISNGJXXCBTHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-4-{[(1-methylimidazol-2-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32913062
• LogD (pH = 7.4): 0.9261347
• Log P: 1.0678982
• Molar Refractivity: 82.3303 cm^3
• Polarizability: 32.277218 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -1.85
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5