3-{[(2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}pyrrolidin-3-ol

• ChemBase ID: 575949
• Molecular Formular: C14H24N2O2S
• Molecular Mass: 284.41756
• Monoisotopic Mass: 284.15584902
• SMILES: s1c(ccc1C)CN(CC1(CCNC1)O)CCOC
• Canonical SMILES: COCCN(CC1(O)CNCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C14H24N2O2S/c1-12-3-4-13(19-12)9-16(7-8-18-2)11-14(17)5-6-15-10-14/h3-4,15,17H,5-11H2,1-2H3
• InChIKey: GPNVOLGOMSEJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[(2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}pyrrolidin-3-ol
• Synonyms: 3-({(2-methoxyethyl)[(5-methyl-2-thienyl)methyl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9758644
• LogD (pH = 7.4): -2.0500078
• Log P: 1.2438744
• Molar Refractivity: 79.0633 cm^3
• Polarizability: 30.952427 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -0.42
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7