(3R,4S)-4-[methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amino]oxolan-3-ol

• ChemBase ID: 560230
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: c1(ncc(s1)CN([C@@H]1[C@@H](O)COC1)C)N1CCCC1
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C13H21N3O2S/c1-15(11-8-18-9-12(11)17)7-10-6-14-13(19-10)16-4-2-3-5-16/h6,11-12,17H,2-5,7-9H2,1H3/t11-,12-/m0/s1
• InChIKey: NDVYWSMFFQDYTP-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amino]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amino]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{methyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amino}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.86543655
• Log P: 1.1148978
• Molar Refractivity: 75.7433 cm^3
• Polarizability: 29.072535 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.744293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67382425

供应商提供(Chembridge)

• Log P: -0.3
• LOG S: -0.003
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1