(2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxy)ethanesulfonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 849304
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: N1(S(=O)(=O)CCOc2ccc(cc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)CCOc1ccc(cc1)C)N
• InChI: InChI=1S/C15H23N3O4S/c1-11-3-5-13(6-4-11)22-7-8-23(20,21)18-10-12(16)9-14(18)15(19)17-2/h3-6,12,14H,7-10,16H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: VCQXIEHSFLEYRC-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxy)ethanesulfonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxy)ethanesulfonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-methyl-1-{[2-(4-methylphenoxy)ethyl]sulfonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9511595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4543984
• LogD (pH = 7.4): -2.2316642
• Log P: -0.52034605
• Molar Refractivity: 86.6427 cm^3
• Polarizability: 34.867767 Å^3
• Polar Surface Area: 101.73 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: 0.03
• LOG S: -3.02
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5