1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 488848
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H30N2O2/c1-15-9-16(2)11-18(10-15)22(7-3-4-8-22)14-23-21(26)17-12-20(25)24(13-17)19-5-6-19/h9-11,17,19H,3-8,12-14H2,1-2H3,(H,23,26)
• InChIKey: BKSPSBWVVFSPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.915855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1133788
• LogD (pH = 7.4): 3.113379
• Log P: 3.113379
• Molar Refractivity: 102.8901 cm^3
• Polarizability: 39.8667 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.38
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5