1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 424714
• Molecular Formular: C12H21NO2S
• Molecular Mass: 243.36564
• Monoisotopic Mass: 243.12929992
• SMILES: N1(C[C@](C(C1)(C)C)(C1CC1)O)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C12H21NO2S/c1-11(2)7-13(10(14)6-16-3)8-12(11,15)9-4-5-9/h9,15H,4-8H2,1-3H3/t12-/m1/s1
• InChIKey: KZFCRKVJUNFFNM-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(methylthio)acetyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.775826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9647594
• LogD (pH = 7.4): 0.96475923
• Log P: 0.9647594
• Molar Refractivity: 66.1893 cm^3
• Polarizability: 26.273235 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.18
• LOG S: -1.98
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3