4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 682334
• Molecular Formular: C14H19N3O5S2
• Molecular Mass: 373.44776
• Monoisotopic Mass: 373.07661272
• SMILES: S(=O)(=O)(c1c(C(=O)N2CC(C(=O)O)NCC2)scc1)N1CCCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H19N3O5S2/c18-13(16-7-4-15-10(9-16)14(19)20)12-11(3-8-23-12)24(21,22)17-5-1-2-6-17/h3,8,10,15H,1-2,4-7,9H2,(H,19,20)
• InChIKey: CTCZIVYJZULFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperazine-2-carboxylic acid
• Synonyms: 4-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8367238
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6727998
• LogD (pH = 7.4): -2.790853
• Log P: -2.6713092
• Molar Refractivity: 87.8973 cm^3
• Polarizability: 34.514366 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.54
• LOG S: -4.84
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3