3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase ID: 610749
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCc2nc(sc2)C)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C16H19N3O4S2/c1-11-18-13(10-24-11)8-17-16(21)12-3-2-4-15(7-12)25(22,23)19-6-5-14(20)9-19/h2-4,7,10,14,20H,5-6,8-9H2,1H3,(H,17,21)/t14-/m1/s1
• InChIKey: DJRZULBTSNMWJL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• Synonyms: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0541465
• LogD (pH = 7.4): -0.053165253
• Log P: -0.05315255
• Molar Refractivity: 94.5828 cm^3
• Polarizability: 36.78374 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.29
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4