(3S,4S)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 572763
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: [C@H]1([C@H](CN(C1)Cc1sc(C#CCO)cc1)O)N1CCOCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O3S/c19-7-1-2-13-3-4-14(22-13)10-17-11-15(16(20)12-17)18-5-8-21-9-6-18/h3-4,15-16,19-20H,5-12H2/t15-,16-/m0/s1
• InChIKey: BMRZOSLKEYAYJF-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.930167
• LogD (pH = 7.4): -0.15451868
• Log P: 0.7245089
• Molar Refractivity: 84.4798 cm^3
• Polarizability: 33.530537 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -0.83
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5