N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 854827
• Molecular Formular: C20H23N3O6
• Molecular Mass: 401.41312
• Monoisotopic Mass: 401.15868547
• SMILES: c1(c(=O)[nH]c(cc1)CN([C@@H]1[C@@H](O)COC1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O6/c1-23(15-9-27-10-16(15)24)8-13-3-4-14(20(26)22-13)19(25)21-7-12-2-5-17-18(6-12)29-11-28-17/h2-6,15-16,24H,7-11H2,1H3,(H,21,25)(H,22,26)/t15-,16-/m0/s1
• InChIKey: OQIBHQHTUKUUTE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167058
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.0828254
• LogD (pH = 7.4): -0.7081547
• Log P: -0.55661404
• Molar Refractivity: 105.0148 cm^3
• Polarizability: 40.12417 Å^3
• Polar Surface Area: 109.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.08
• LOG S: -2.51
• Polar Surface Area: 113.12 Å^2
• Rotatable Bonds: 6