1-[5-(propan-2-yl)thiophene-3-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 817219
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(C(=O)N2CC(CC2)O)cc(sc1)C(C)C
• Canonical SMILES: OC1CCN(C1)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C12H17NO2S/c1-8(2)11-5-9(7-16-11)12(15)13-4-3-10(14)6-13/h5,7-8,10,14H,3-4,6H2,1-2H3
• InChIKey: ATQLCYUYBBBTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)thiophene-3-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-(5-isopropylthiophene-3-carbonyl)pyrrolidin-3-ol
• Synonyms: 1-[(5-isopropyl-3-thienyl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8268795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6872286
• LogD (pH = 7.4): 1.6872286
• Log P: 1.6872286
• Molar Refractivity: 64.9464 cm^3
• Polarizability: 24.555563 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: 1.38
• LOG S: -3.2
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1