2,3,6-trimethyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 696035
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCCC1c1nccs1)c(c(n2)C)C
• InChI: InChI=1S/C20H21N3OS/c1-12-6-7-16-15(11-12)18(13(2)14(3)22-16)20(24)23-9-4-5-17(23)19-21-8-10-25-19/h6-8,10-11,17H,4-5,9H2,1-3H3
• InChIKey: NPVFLRHDVUNOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,3,6-trimethyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 2,3,6-trimethyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6496015
• LogD (pH = 7.4): 3.6611428
• Log P: 3.6612918
• Molar Refractivity: 99.9593 cm^3
• Polarizability: 39.074 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.15
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2