[2,4,6-trimethyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)phenyl]methanol

• ChemBase ID: 430981
• Molecular Formular: C17H28N2O3S
• Molecular Mass: 340.48082
• Monoisotopic Mass: 340.18206377
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1c(c(c(cc1C)C)CO)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C17H28N2O3S/c1-13-10-14(2)17(12-20)15(3)16(13)11-18-6-9-23(21,22)19-7-4-5-8-19/h10,18,20H,4-9,11-12H2,1-3H3
• InChIKey: VFOLKOPYYAOLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)phenyl]methanol
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)phenyl]methanol
• Synonyms: [2,4,6-trimethyl-3-({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.148983
• LogD (pH = 7.4): 0.54506415
• Log P: 1.6030734
• Molar Refractivity: 94.8016 cm^3
• Polarizability: 37.07586 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -2.69
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6