2-(1,1-dioxo-1λ6-thian-4-yl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase ID: 574736
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S1(=O)(=O)CCC(CC(=O)N[C@@H]2[C@H](CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O3S/c1-20-12-16(15-5-3-2-4-6-15)17(13-20)19-18(21)11-14-7-9-24(22,23)10-8-14/h2-6,14,16-17H,7-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: INHSWFOFTDRVCI-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-[(3R*,4S*)-1-methyl-4-phenyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0567276
• LogD (pH = 7.4): 0.16452931
• Log P: 0.2618262
• Molar Refractivity: 95.14 cm^3
• Polarizability: 37.881237 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.25
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4