N-({7-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase ID: 404229
• Molecular Formular: C23H26N4O5S
• Molecular Mass: 470.54134
• Monoisotopic Mass: 470.16239095
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(c(CNS(=O)(=O)CCC)c(nc2)C)CC1
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C23H26N4O5S/c1-3-10-33(31,32)25-12-20-15(2)24-11-16-13-26(9-8-17(16)20)21(28)14-27-22(29)18-6-4-5-7-19(18)23(27)30/h4-7,11,25H,3,8-10,12-14H2,1-2H3
• InChIKey: PLXLPEXUTZKCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC Traditional name: N-({7-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• Synonyms: N-({7-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.015411558
• LogD (pH = 7.4): 0.18179417
• Log P: 0.18472472
• Molar Refractivity: 123.1831 cm^3
• Polarizability: 47.029068 Å^3
• Polar Surface Area: 116.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.09
• LOG S: -4.42
• Polar Surface Area: 116.75 Å^2
• Rotatable Bonds: 4