1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 783960
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2S/c1-22-16-7-3-2-6-13(16)10-15(18(22)25)17(24)20-11-14-12-26-19(21-14)23-8-4-5-9-23/h10,12H,2-9,11H2,1H3,(H,20,24)
• InChIKey: XRRVVTMCTYPMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: 1-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8557643
• LogD (pH = 7.4): 1.8561376
• Log P: 1.8561428
• Molar Refractivity: 103.9008 cm^3
• Polarizability: 38.480522 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.68
• LOG S: -2.5
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4