(2S,4R)-4-amino-N,N-diethyl-1-(pyridine-3-sulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 319239
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccnc1)N)CC
• InChI: InChI=1S/C14H22N4O3S/c1-3-17(4-2)14(19)13-8-11(15)10-18(13)22(20,21)12-6-5-7-16-9-12/h5-7,9,11,13H,3-4,8,10,15H2,1-2H3/t11-,13+/m1/s1
• InChIKey: OUBAHSFMIBEYSJ-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(pyridine-3-sulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(pyridine-3-sulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-(pyridin-3-ylsulfonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.966839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9298475
• LogD (pH = 7.4): -2.7068112
• Log P: -0.99586064
• Molar Refractivity: 83.3115 cm^3
• Polarizability: 33.332226 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -2.75
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4