N-{[7-(2-acetamido-3-methylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 362814
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: N1(C(=O)C(NC(=O)C)C(C)C)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)C(C)C
• InChI: InChI=1S/C25H30N4O5/c1-14(2)23(28-16(4)30)25(32)29-8-7-19-18(12-29)10-26-15(3)20(19)11-27-24(31)17-5-6-21-22(9-17)34-13-33-21/h5-6,9-10,14,23H,7-8,11-13H2,1-4H3,(H,27,31)(H,28,30)
• InChIKey: YCMOMSNODNJXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2-acetamido-3-methylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-(2-acetamido-3-methylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[7-(N-acetylvalyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.637607
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6973047
• LogD (pH = 7.4): 0.8654468
• Log P: 0.86812234
• Molar Refractivity: 125.2637 cm^3
• Polarizability: 48.06921 Å^3
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.02
• LOG S: -3.74
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 5