3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1H-imidazol-1-yl)ethyl]benzamide

• ChemBase ID: 585175
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NCCn2cncc2)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H22N4O4S/c22-12-15-4-2-8-21(15)26(24,25)16-5-1-3-14(11-16)17(23)19-7-10-20-9-6-18-13-20/h1,3,5-6,9,11,13,15,22H,2,4,7-8,10,12H2,(H,19,23)/t15-/m0/s1
• InChIKey: NOHUTFMZLPQQFN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1H-imidazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-[2-(imidazol-1-yl)ethyl]benzamide
• Synonyms: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1H-imidazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74838823
• LogD (pH = 7.4): -0.2840518
• Log P: -0.21666548
• Molar Refractivity: 97.4284 cm^3
• Polarizability: 37.701378 Å^3
• Polar Surface Area: 104.53 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: -0.2
• LOG S: -3.1
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6