[(2S,4R)-4-(dimethylamino)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 821562
• Molecular Formular: C16H28N2OS
• Molecular Mass: 296.47132
• Monoisotopic Mass: 296.19223453
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1sc(cc1)CC(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(s1)CC(C)C)N(C)C
• InChI: InChI=1S/C16H28N2OS/c1-12(2)7-15-5-6-16(20-15)10-18-9-13(17(3)4)8-14(18)11-19/h5-6,12-14,19H,7-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: AMPMAIXYQXDOAF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(5-isobutyl-2-thienyl)methyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5664603
• LogD (pH = 7.4): 0.93537027
• Log P: 2.9860528
• Molar Refractivity: 86.7687 cm^3
• Polarizability: 33.93873 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -3.15
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6