2-({[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 624000
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C17H23N3O3S/c1-19(4-5-21)7-13-8-20(9-14(13)10-22)17(23)12-2-3-15-16(6-12)24-11-18-15/h2-3,6,11,13-14,21-22H,4-5,7-10H2,1H3/t13-,14-/m1/s1
• InChIKey: SZUNYPBTMJEDQM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4240198
• LogD (pH = 7.4): -1.8292723
• Log P: -0.22439195
• Molar Refractivity: 94.1636 cm^3
• Polarizability: 37.080223 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.2
• LOG S: -2.03
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6