3-({1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 502432
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-13(2)18-7-6-17(20(26)23-18)21(27)24-9-8-15(12-24)10-14-4-3-5-16(11-14)19(22)25/h3-7,11,13,15H,8-10,12H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: FGTLSKNVNNOUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-{[1-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5338622
• LogD (pH = 7.4): 1.5336701
• Log P: 1.5338657
• Molar Refractivity: 106.3369 cm^3
• Polarizability: 39.42283 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.73
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 5