N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 686255
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)NC)CC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O5/c1-22-19(26)14-6-7-25(10-14)11-15-3-4-16(21(28)24-15)20(27)23-9-13-2-5-17-18(8-13)30-12-29-17/h2-5,8,14H,6-7,9-12H2,1H3,(H,22,26)(H,23,27)(H,24,28)
• InChIKey: IKUPIPRHVIWNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-({3-[(methylamino)carbonyl]pyrrolidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175586
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0848603
• LogD (pH = 7.4): -1.3171046
• Log P: -0.5663628
• Molar Refractivity: 110.6534 cm^3
• Polarizability: 41.84103 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.12
• LOG S: -2.56
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 6