N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase ID: 544683
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCc1ncccc1)CCC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CCC)CCc1ccccn1
• InChI: InChI=1S/C17H29N3O2S/c1-3-7-15-13-20(11-9-16-8-5-6-10-18-16)14-17(15)19-23(21,22)12-4-2/h5-6,8,10,15,17,19H,3-4,7,9,11-14H2,1-2H3/t15-,17-/m0/s1
• InChIKey: IMQIFXNIVBUJOM-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propane-1-sulfonamide
• Synonyms: N-{(3R*,4S*)-4-propyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.512823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6001923
• LogD (pH = 7.4): 1.1686425
• Log P: 1.8805387
• Molar Refractivity: 93.197 cm^3
• Polarizability: 37.558098 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -1.36
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8