1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase ID: 539746
• Molecular Formular: C12H21NO4S
• Molecular Mass: 275.36444
• Monoisotopic Mass: 275.11912916
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C12H21NO4S/c1-9-7-13(8-12(9,15)10-3-4-10)11(14)5-6-18(2,16)17/h9-10,15H,3-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: QZJBDTUKYOZMQI-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3516077
• LogD (pH = 7.4): -1.3516077
• Log P: -1.3516076
• Molar Refractivity: 67.9565 cm^3
• Polarizability: 27.458158 Å^3
• Polar Surface Area: 74.68 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: -0.87
• LOG S: -0.47
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4