N-[(3R,4S)-1-(3-chloropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 704496
• Molecular Formular: C13H20ClN3O2S
• Molecular Mass: 317.8348
• Monoisotopic Mass: 317.09647558
• SMILES: N1(c2ncccc2Cl)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1ncccc1Cl)C
• InChI: InChI=1S/C13H20ClN3O2S/c1-9(2)10-7-17(8-12(10)16-20(3,18)19)13-11(14)5-4-6-15-13/h4-6,9-10,12,16H,7-8H2,1-3H3/t10-,12+/m1/s1
• InChIKey: KTQKCCFXMQDPQB-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-chloropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-chloropyridin-2-yl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-1-(3-chloro-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.362079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6753281
• LogD (pH = 7.4): 1.7368603
• Log P: 1.7381343
• Molar Refractivity: 80.5752 cm^3
• Polarizability: 31.826517 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.47
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3