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

• ChemBase ID: 678582
• Molecular Formular: C13H23N3O3S
• Molecular Mass: 301.40502
• Monoisotopic Mass: 301.14601261
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)C)nc(cs1)CO
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1scc(n1)CO)C
• InChI: InChI=1S/C13H23N3O3S/c1-15(2-3-17)4-10-5-16(6-11(10)7-18)13-14-12(8-19)9-20-13/h9-11,17-19H,2-8H2,1H3/t10-,11-/m1/s1
• InChIKey: WWTLCXVDRWUQHM-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-pyrrolidinyl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963885
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.144384
• LogD (pH = 7.4): -2.5987163
• Log P: -0.8974016
• Molar Refractivity: 79.6251 cm^3
• Polarizability: 30.375614 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.31
• LOG S: 0.52
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7