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

• ChemBase ID: 566883
• Molecular Formular: C14H19NO2S
• Molecular Mass: 265.37116
• Monoisotopic Mass: 265.11364985
• SMILES: N1(C(=O)c2cc(sc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H19NO2S/c1-9-6-15(8-14(9,17)12-3-4-12)13(16)11-5-10(2)18-7-11/h5,7,9,12,17H,3-4,6,8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: AJMDURWNTVYDJV-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1393104
• LogD (pH = 7.4): 2.1393104
• Log P: 2.1393104
• Molar Refractivity: 72.1988 cm^3
• Polarizability: 27.504984 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: 1.28
• LOG S: -2.23
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2