N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 547942
• Molecular Formular: C14H21ClN2O2S
• Molecular Mass: 316.84674
• Monoisotopic Mass: 316.1012266
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)Cc1sc(cc1)Cl
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H21ClN2O2S/c1-9(2)11-6-17(5-10-3-4-13(15)20-10)7-12(11)16-14(19)8-18/h3-4,9,11-12,18H,5-8H2,1-2H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: MKMBCCQOCZMHCV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-{(3R*,4S*)-1-[(5-chloro-2-thienyl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.155123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2579126
• LogD (pH = 7.4): 1.4581752
• Log P: 1.9612925
• Molar Refractivity: 80.6837 cm^3
• Polarizability: 31.992584 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.22
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5