4-acetamido-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 859359
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(c1c(cc(NC(=O)C)cc1)C)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(cc1C)NC(=O)C)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)11-22-8-7-16(12-22)10-20-19(24)18-6-5-17(9-14(18)3)21-15(4)23/h5-6,9,13,16H,7-8,10-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: JIJUSMTUFKSIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-acetamido-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 4-(acetylamino)-N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.324218
• LogD (pH = 7.4): -0.34791812
• Log P: 2.127392
• Molar Refractivity: 99.2508 cm^3
• Polarizability: 37.17431 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.72
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6