1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 749966
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C17H26N2O3S/c1-18(7-8-20)9-14-10-19(11-15(14)12-21)17(22)13-23-16-5-3-2-4-6-16/h2-6,14-15,20-21H,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XAEOLMCBPODLCK-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(phenylthio)acetyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4268928
• LogD (pH = 7.4): -1.8322212
• Log P: -0.22733425
• Molar Refractivity: 94.8278 cm^3
• Polarizability: 36.87848 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -2.08
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 8