2-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase ID: 730755
• Molecular Formular: C13H21N3O4S2
• Molecular Mass: 347.45354
• Monoisotopic Mass: 347.09734817
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@@H]([C@H](C1)O)N(CC)C
• Canonical SMILES: CCN([C@H]1CN(C[C@@H]1O)C(=O)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C13H21N3O4S2/c1-3-15(2)10-8-16(9-11(10)17)12(18)7-14-22(19,20)13-5-4-6-21-13/h4-6,10-11,14,17H,3,7-9H2,1-2H3/t10-,11-/m0/s1
• InChIKey: KRWFOCVRJZEDMQ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• Synonyms: N-(2-{(3S*,4S*)-3-[ethyl(methyl)amino]-4-hydroxy-1-pyrrolidinyl}-2-oxoethyl)-2-thiophenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4057322
• LogD (pH = 7.4): -1.676637
• Log P: -0.97340536
• Molar Refractivity: 83.5099 cm^3
• Polarizability: 33.61466 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.69
• LOG S: -2.45
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5