(3R,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 538819
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@]([C@@H](C2)C)(C(C)C)O)cc1)C
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H25NO3S/c1-12(2)16(18)11-17(9-13(16)3)10-14-5-7-15(8-6-14)21(4,19)20/h5-8,12-13,18H,9-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: YLBWBAYNVXLDTR-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-isopropyl-1-[(4-methanesulfonylphenyl)methyl]-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-[4-(methylsulfonyl)benzyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06291176
• LogD (pH = 7.4): 1.4393027
• Log P: 1.6604464
• Molar Refractivity: 85.5134 cm^3
• Polarizability: 34.291416 Å^3
• Polar Surface Area: 57.61 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: 0.99
• LOG S: -1.31
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4