(2S,4R)-4-amino-N-[2-(4-methoxybenzenesulfonamido)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 627386
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNC(=O)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNC(=O)[C@H]1NC[C@@H](C1)N
• InChI: InChI=1S/C14H22N4O4S/c1-22-11-2-4-12(5-3-11)23(20,21)18-7-6-16-14(19)13-8-10(15)9-17-13/h2-5,10,13,17-18H,6-9,15H2,1H3,(H,16,19)/t10-,13+/m1/s1
• InChIKey: UJFHPGUENOZPGA-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-[2-(4-methoxybenzenesulfonamido)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[2-(4-methoxybenzenesulfonamido)ethyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-(2-{[(4-methoxyphenyl)sulfonyl]amino}ethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.512087
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.882162
• LogD (pH = 7.4): -3.746298
• Log P: -1.7262595
• Molar Refractivity: 85.3654 cm^3
• Polarizability: 34.601585 Å^3
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.67
• LOG S: -2.44
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 6