N-[(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 331309
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccsc1
• InChI: InChI=1S/C18H20N2O3S/c1-12(21)19-17-10-20(18(22)14-7-8-24-11-14)9-16(17)13-3-5-15(23-2)6-4-13/h3-8,11,16-17H,9-10H2,1-2H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: SIOBQXPFOYBNBC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(3-thienylcarbonyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.477201
• LogD (pH = 7.4): 1.4772011
• Log P: 1.4772011
• Molar Refractivity: 92.9704 cm^3
• Polarizability: 35.490288 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -3.04
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4