[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 520137
• Molecular Formular: C13H23N3O2S
• Molecular Mass: 285.40562
• Monoisotopic Mass: 285.15109799
• SMILES: N1(c2nccs2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nccs1)C
• InChI: InChI=1S/C13H23N3O2S/c1-15(4-5-18-2)7-11-8-16(9-12(11)10-17)13-14-3-6-19-13/h3,6,11-12,17H,4-5,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: SLIYLXDDZJILOH-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7890935
• LogD (pH = 7.4): -1.2114141
• Log P: 0.43160284
• Molar Refractivity: 78.0826 cm^3
• Polarizability: 29.78995 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.56
• LOG S: 0.55
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7