2-cyclopropyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase ID: 679906
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(CC(CNC(=O)CC2CC2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1CC1)NCC1CCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O/c1-14-2-4-16(5-3-14)12-20-9-8-17(13-20)11-19-18(21)10-15-6-7-15/h2-5,15,17H,6-13H2,1H3,(H,19,21)
• InChIKey: FSMFOWGININOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-cyclopropyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• Synonyms: 2-cyclopropyl-N-{[1-(4-methylbenzyl)pyrrolidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.005917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75004333
• LogD (pH = 7.4): 0.8098014
• Log P: 2.4840748
• Molar Refractivity: 86.56 cm^3
• Polarizability: 33.63762 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.17
• LOG S: -3.14
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6