2-(2-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine

• ChemBase ID: 341012
• Molecular Formular: C17H21NOS
• Molecular Mass: 287.41974
• Monoisotopic Mass: 287.1343853
• SMILES: N1(C(c2c(OC)cccc2)CCC1)Cc1sc(cc1)C
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1ccc(s1)C
• InChI: InChI=1S/C17H21NOS/c1-13-9-10-14(20-13)12-18-11-5-7-16(18)15-6-3-4-8-17(15)19-2/h3-4,6,8-10,16H,5,7,11-12H2,1-2H3
• InChIKey: ZYBQKSYXKRBDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine
• Synonyms: 2-(2-methoxyphenyl)-1-[(5-methyl-2-thienyl)methyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3272939
• LogD (pH = 7.4): 2.9404852
• Log P: 4.505751
• Molar Refractivity: 84.8339 cm^3
• Polarizability: 32.85809 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.68
• LOG S: -3.43
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4