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

• ChemBase ID: 561728
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: N1(c2c(C#N)cccn2)C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1ncccc1C#N
• InChI: InChI=1S/C14H20N4O2S/c1-3-5-12-9-18(10-13(12)17-21(2,19)20)14-11(8-15)6-4-7-16-14/h4,6-7,12-13,17H,3,5,9-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: DTGWSCLALSWQSR-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-cyanopyridin-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-cyanopyridin-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-1-(3-cyano-2-pyridinyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.485717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1468407
• LogD (pH = 7.4): 1.1474084
• Log P: 1.1477354
• Molar Refractivity: 81.5444 cm^3
• Polarizability: 31.748657 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.77
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 4