2-{1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 431567
• Molecular Formular: C18H21N3O3S2
• Molecular Mass: 391.50764
• Monoisotopic Mass: 391.10243355
• SMILES: S(=O)(=O)(N1C(c2nccs2)CCC1)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCC1c1nccs1)N1CCCC1
• InChI: InChI=1S/C18H21N3O3S2/c22-18(20-9-1-2-10-20)14-5-3-6-15(13-14)26(23,24)21-11-4-7-16(21)17-19-8-12-25-17/h3,5-6,8,12-13,16H,1-2,4,7,9-11H2
• InChIKey: GPCOMFGCEPNQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-(1-{[3-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}pyrrolidin-2-yl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8044466
• LogD (pH = 7.4): 1.8046027
• Log P: 1.8046048
• Molar Refractivity: 100.8564 cm^3
• Polarizability: 39.14253 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -3.32
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3