2-methyl-2-phenyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase ID: 576693
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(C(c1ccccc1)(C)C)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O/c1-21(2,19-8-4-3-5-9-19)20(25)23-14-18-10-12-24(16-18)15-17-7-6-11-22-13-17/h3-9,11,13,18H,10,12,14-16H2,1-2H3,(H,23,25)
• InChIKey: HHNFLJFLSJEVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 2-methyl-2-phenyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: 2-methyl-2-phenyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6384319
• Log P: 2.7179239
• Molar Refractivity: 101.185 cm^3
• Polarizability: 39.4608 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.634679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12013077

供应商提供(Chembridge)

• Log P: 1.61
• LOG S: -1.74
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1