2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

• ChemBase ID: 834741
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CSCc1cc(cc(c1)C)C)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H26N2O2S/c1-12-4-13(2)6-14(5-12)10-22-11-17(21)18-15-7-16(9-20)19(3)8-15/h4-6,15-16,20H,7-11H2,1-3H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: QFWANSTVZVPWPP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• Synonyms: 2-[(3,5-dimethylbenzyl)thio]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33795768
• LogD (pH = 7.4): 1.3509525
• Log P: 1.7910117
• Molar Refractivity: 93.1352 cm^3
• Polarizability: 36.11907 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.75
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6