N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 358736
• Molecular Formular: C15H21ClN2O2S
• Molecular Mass: 328.85744
• Monoisotopic Mass: 328.1012266
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C1CC1)Cc1sc(cc1)Cl
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H21ClN2O2S/c1-20-9-15(19)17-13-8-18(7-12(13)10-2-3-10)6-11-4-5-14(16)21-11/h4-5,10,12-13H,2-3,6-9H2,1H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: USNREISKTYPUQL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-{(3R*,4S*)-1-[(5-chloro-2-thienyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2861595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.006460462
• LogD (pH = 7.4): 1.6883305
• Log P: 2.1406932
• Molar Refractivity: 83.6327 cm^3
• Polarizability: 33.17856 Å^3
• Polar Surface Area: 41.57 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: 1.66
• LOG S: -3.02
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6