N-[(3S,4R)-1-(3-aminothiophene-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 467844
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(ccs1)N
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1sccc1N
• InChI: InChI=1S/C18H21N3O2S/c1-11-3-5-13(6-4-11)14-9-21(10-16(14)20-12(2)22)18(23)17-15(19)7-8-24-17/h3-8,14,16H,9-10,19H2,1-2H3,(H,20,22)/t14-,16+/m0/s1
• InChIKey: NPJVRRBLVVLHDD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-aminothiophene-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3-aminothiophene-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(3-amino-2-thienyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.101807
• LogD (pH = 7.4): 2.1018074
• Log P: 2.1018074
• Molar Refractivity: 96.0329 cm^3
• Polarizability: 35.851585 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.05
• LOG S: -3.46
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3