(2S,4S)-4-amino-N-[1-(benzenesulfonyl)piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 404675
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(N1CCC(NC(=O)[C@H]2N(C[C@H](C2)N)C)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC1CCN(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H26N4O3S/c1-20-12-13(18)11-16(20)17(22)19-14-7-9-21(10-8-14)25(23,24)15-5-3-2-4-6-15/h2-6,13-14,16H,7-12,18H2,1H3,(H,19,22)/t13-,16-/m0/s1
• InChIKey: OXGLVODNZQIUAQ-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[1-(benzenesulfonyl)piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[1-(benzenesulfonyl)piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-methyl-N-[1-(phenylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.893735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8596501
• LogD (pH = 7.4): -2.6338942
• Log P: -0.68867403
• Molar Refractivity: 96.5256 cm^3
• Polarizability: 38.680614 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.12
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3