2-({[(3R,4R)-4-(hydroxymethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 793179
• Molecular Formular: C16H26N2O4S
• Molecular Mass: 342.45364
• Monoisotopic Mass: 342.16132832
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(o1)CSC)C
• InChI: InChI=1S/C16H26N2O4S/c1-17(5-6-19)7-12-8-18(9-13(12)10-20)16(21)15-4-3-14(22-15)11-23-2/h3-4,12-13,19-20H,5-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: SATGBDVRZWTSFM-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[[((3R*,4R*)-4-(hydroxymethyl)-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidin-3-yl)methyl](methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.868803
• LogD (pH = 7.4): -2.2741277
• Log P: -0.66924876
• Molar Refractivity: 93.0108 cm^3
• Polarizability: 35.42964 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.43
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 8