(3S,5R)-1-(5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 457413
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: c1(C(=O)N2C[C@H](C(=O)N3CCCC3)C[C@@H](C2)C(=O)O)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-11-6-14(10-24-11)16(21)19-8-12(7-13(9-19)17(22)23)15(20)18-4-2-3-5-18/h6,10,12-13H,2-5,7-9H2,1H3,(H,22,23)/t12-,13+/m1/s1
• InChIKey: RUEHDTXWSSAQIE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(5-methyl-3-thienyl)carbonyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.622229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42057168
• LogD (pH = 7.4): -1.3562533
• Log P: 1.351418
• Molar Refractivity: 90.5623 cm^3
• Polarizability: 34.22275 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.46
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3