(3R,4R)-3-cyclobutyl-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-methylpyrrolidin-3-ol

• ChemBase ID: 551117
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-9-18(11-16(12,19)14-4-3-5-14)15-7-6-13(8-17-15)10-22(2,20)21/h6-8,12,14,19H,3-5,9-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: QRFCEIPOVRIZDJ-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3298093
• LogD (pH = 7.4): 0.9281135
• Log P: 0.94685763
• Molar Refractivity: 87.3557 cm^3
• Polarizability: 34.177567 Å^3
• Polar Surface Area: 70.5 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: 0.19
• LOG S: -1.73
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4