3-(benzenesulfonyl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propan-1-one

• ChemBase ID: 824302
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H25NO4S/c1-14-12-19(13-18(14,21)15-6-5-7-15)17(20)10-11-24(22,23)16-8-3-2-4-9-16/h2-4,8-9,14-15,21H,5-7,10-13H2,1H3/t14-,18+/m1/s1
• InChIKey: SQOLEMQCZFHSTQ-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(benzenesulfonyl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propan-1-one
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(phenylsulfonyl)propanoyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2074871
• LogD (pH = 7.4): 1.2074871
• Log P: 1.2074872
• Molar Refractivity: 92.0861 cm^3
• Polarizability: 36.95526 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.94
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5