1-[(3-methylthiophen-2-yl)methyl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 476160
• Molecular Formular: C16H19NOS
• Molecular Mass: 273.39316
• Monoisotopic Mass: 273.11873523
• SMILES: c1(c(ccs1)C)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccsc1CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C16H19NOS/c1-13-7-10-19-15(13)11-17-9-8-16(18,12-17)14-5-3-2-4-6-14/h2-7,10,18H,8-9,11-12H2,1H3
• InChIKey: IEFKKXUTSNLVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylthiophen-2-yl)methyl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[(3-methylthiophen-2-yl)methyl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[(3-methyl-2-thienyl)methyl]-3-phenyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.670289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15037075
• LogD (pH = 7.4): 1.0939785
• Log P: 3.247287
• Molar Refractivity: 79.8929 cm^3
• Polarizability: 30.951258 Å^3
• Polar Surface Area: 23.47 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: 3.24
• LOG S: -3.37
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3