(3R,4R)-3-cyclobutyl-1-(3-methoxybenzenesulfonyl)-4-methylpyrrolidin-3-ol

• ChemBase ID: 836683
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C16H23NO4S/c1-12-10-17(11-16(12,18)13-5-3-6-13)22(19,20)15-8-4-7-14(9-15)21-2/h4,7-9,12-13,18H,3,5-6,10-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: AXZNPTCZZKAGBZ-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-1-(3-methoxybenzenesulfonyl)-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-1-(3-methoxybenzenesulfonyl)-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-1-[(3-methoxyphenyl)sulfonyl]-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7552955
• LogD (pH = 7.4): 1.7552954
• Log P: 1.7552955
• Molar Refractivity: 84.1804 cm^3
• Polarizability: 33.881313 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.85
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3