(3R,4R)-1-(azepane-1-sulfonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 670913
• Molecular Formular: C15H28N2O3S
• Molecular Mass: 316.45942
• Monoisotopic Mass: 316.18206377
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CCC1)O)N1CCCCCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C15H28N2O3S/c1-13-11-17(12-15(13,18)14-7-6-8-14)21(19,20)16-9-4-2-3-5-10-16/h13-14,18H,2-12H2,1H3/t13-,15+/m1/s1
• InChIKey: XDWBTRPTRMRIKI-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(azepane-1-sulfonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(azepane-1-sulfonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(1-azepanylsulfonyl)-3-cyclobutyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0846723
• LogD (pH = 7.4): 1.084673
• Log P: 1.0846732
• Molar Refractivity: 82.8793 cm^3
• Polarizability: 33.65036 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.12
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1