(3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 486878
• Molecular Formular: C14H19NO2S
• Molecular Mass: 265.37116
• Monoisotopic Mass: 265.11364985
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H19NO2S/c1-9-7-15(8-14(9,17)11-4-5-11)13(16)12-6-3-10(2)18-12/h3,6,9,11,17H,4-5,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: LCQKRZAVDMUVHQ-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2717497
• LogD (pH = 7.4): 2.2717497
• Log P: 2.2717497
• Molar Refractivity: 71.9829 cm^3
• Polarizability: 27.51034 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.48
• LOG S: -2.4
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2