3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase ID: 840918
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-3-4-8-20(17)16-24-12-10-19(15-24)14-23-21(26)11-13-25-18(2)7-5-9-22(25)27/h3-9,19H,10-16H2,1-2H3,(H,23,26)
• InChIKey: BKSMVEJSIJHASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• Synonyms: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.998757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.44031
• LogD (pH = 7.4): -0.03475289
• Log P: 1.8966296
• Molar Refractivity: 111.4871 cm^3
• Polarizability: 41.72007 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.38
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7