3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[3-(pyridin-2-yl)propyl]benzamide

• ChemBase ID: 540339
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCCCc2ncccc2)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H23N3O4S/c23-17-9-12-22(14-17)27(25,26)18-8-3-5-15(13-18)19(24)21-11-4-7-16-6-1-2-10-20-16/h1-3,5-6,8,10,13,17,23H,4,7,9,11-12,14H2,(H,21,24)/t17-/m1/s1
• InChIKey: PRDCPJZCNFZKRP-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[3-(pyridin-2-yl)propyl]benzamide
• IUPAC Traditional name: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[3-(pyridin-2-yl)propyl]benzamide
• Synonyms: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-(3-pyridin-2-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4256126
• LogD (pH = 7.4): 0.47235894
• Log P: 0.47299147
• Molar Refractivity: 102.2312 cm^3
• Polarizability: 39.946293 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -1.18
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6