3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 382975
• Molecular Formular: C14H28N2O3S
• Molecular Mass: 304.44872
• Monoisotopic Mass: 304.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H28N2O3S/c1-12-10-16(8-5-9-20(18,19)15(2)3)11-14(12,17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3/t12-,14+/m1/s1
• InChIKey: XSOQMSPAWQPTOG-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2329588
• LogD (pH = 7.4): -1.7064152
• Log P: 0.02923416
• Molar Refractivity: 80.5765 cm^3
• Polarizability: 32.53482 Å^3
• Polar Surface Area: 60.85 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: 1.41
• LOG S: -1.62
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5