(2S,4R)-4-amino-N-ethyl-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 686055
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)OC)N
• InChI: InChI=1S/C14H21N3O4S/c1-3-16-14(18)13-8-10(15)9-17(13)22(19,20)12-6-4-11(21-2)5-7-12/h4-7,10,13H,3,8-9,15H2,1-2H3,(H,16,18)/t10-,13+/m1/s1
• InChIKey: FXVAUDVBJFTBNU-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(4-methoxyphenyl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.521737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4503164
• LogD (pH = 7.4): -2.227298
• Log P: -0.5163435
• Molar Refractivity: 82.2863 cm^3
• Polarizability: 33.07182 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.12
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4