(2S,4S)-4-amino-1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 709137
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H26N4O3S/c1-12-4-6-14(7-5-12)24(22,23)19-9-3-8-18-16(21)15-10-13(17)11-20(15)2/h4-7,13,15,19H,3,8-11,17H2,1-2H3,(H,18,21)/t13-,15-/m0/s1
• InChIKey: JPBGKZGHWZYXKT-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.442783
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5714235
• LogD (pH = 7.4): -2.290733
• Log P: -0.55979145
• Molar Refractivity: 94.1035 cm^3
• Polarizability: 37.490158 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.12
• LOG S: -2.99
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6