N-[(3R,4S)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 527450
• Molecular Formular: C15H29N3O3S
• Molecular Mass: 331.47406
• Monoisotopic Mass: 331.1929628
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(CC(=O)N2CCCCC2)C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C15H29N3O3S/c1-3-7-13-10-17(11-14(13)16-22(2,20)21)12-15(19)18-8-5-4-6-9-18/h13-14,16H,3-12H2,1-2H3/t13-,14-/m0/s1
• InChIKey: WWVAODBYVWBEDF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[2-oxo-2-(1-piperidinyl)ethyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5741658
• LogD (pH = 7.4): -0.17176418
• Log P: -0.0075072153
• Molar Refractivity: 87.0099 cm^3
• Polarizability: 34.976597 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.01
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5