1-methyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 853215
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O4S/c1-19-15-7-3-2-6-13(15)14(12-16(19)21)17(22)18-8-11-25(23,24)20-9-4-5-10-20/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,18,22)
• InChIKey: KBGZDMVCDRIHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydroquinoline-4-carboxamide
• Synonyms: 1-methyl-2-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68127275
• LogD (pH = 7.4): -0.68127275
• Log P: -0.68127275
• Molar Refractivity: 93.8167 cm^3
• Polarizability: 36.902447 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.24
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4