1-{4-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 747722
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)cc(sc1)C(=O)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H24N2O3S/c1-4-17(3)6-13-7-18(8-14(13)9-19)16(21)12-5-15(11(2)20)22-10-12/h5,10,13-14,19H,4,6-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: ZOGNOKXFSREQQV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9303224
• LogD (pH = 7.4): -1.2527003
• Log P: 0.15282096
• Molar Refractivity: 88.8419 cm^3
• Polarizability: 33.60404 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.6
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6