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

• ChemBase ID: 381380
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H25N3O2S/c1-15-20(12-24-21(26)10-16-7-9-28-14-16)19-6-8-25(13-18(19)11-23-15)22(27)17-4-2-3-5-17/h4,7,9,11,14H,2-3,5-6,8,10,12-13H2,1H3,(H,24,26)
• InChIKey: JPAKDXSRCKXREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• Synonyms: N-{[7-(1-cyclopenten-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0719795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0030265
• LogD (pH = 7.4): 2.171168
• Log P: 2.1738412
• Molar Refractivity: 111.8381 cm^3
• Polarizability: 42.248695 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -5.59
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5