N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 344930
• Molecular Formular: C26H31N3O4S
• Molecular Mass: 481.60704
• Monoisotopic Mass: 481.20352749
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)Cc4cscc4)c(nc3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C26H31N3O4S/c1-17-21(14-28-23(30)11-18-6-10-34-16-18)20-5-9-29(15-19(20)13-27-17)25(32)22-12-24(31)33-26(22)7-3-2-4-8-26/h6,10,13,16,22H,2-5,7-9,11-12,14-15H2,1H3,(H,28,30)
• InChIKey: VXUZPBXAZNQUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-({3-methyl-7-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9582708
• LogD (pH = 7.4): 2.1264346
• Log P: 2.1291082
• Molar Refractivity: 129.0151 cm^3
• Polarizability: 49.928795 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -4.79
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5