N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 504971
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: CN(C1(CSCC1)CNC(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C17H25N3O2S/c1-20(2)17(7-8-23-11-17)10-18-15(21)13-9-12-5-3-4-6-14(12)19-16(13)22/h9H,3-8,10-11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XPNCFRPOLNIGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4333713
• LogD (pH = 7.4): -0.71154505
• Log P: 0.54884386
• Molar Refractivity: 95.9128 cm^3
• Polarizability: 36.38067 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -2.96
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4