3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 510334
• Molecular Formular: C16H19NOS
• Molecular Mass: 273.39316
• Monoisotopic Mass: 273.11873523
• SMILES: C1(c2c(C)cccc2)(CN(Cc2sccc2)CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1cccs1
• InChI: InChI=1S/C16H19NOS/c1-13-5-2-3-7-15(13)16(18)8-9-17(12-16)11-14-6-4-10-19-14/h2-7,10,18H,8-9,11-12H2,1H3
• InChIKey: DOWUFGIJFJKUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
• Synonyms: 3-(2-methylphenyl)-1-(2-thienylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.3865402
• Log P: 3.247287
• Molar Refractivity: 79.8929 cm^3
• Polarizability: 30.958313 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.679948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06517054

供应商提供(Chembridge)

• Log P: 3.24
• LOG S: -2.95
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1