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

• ChemBase ID: 766591
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCc1ncccc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)CCc1ccccn1)C
• InChI: InChI=1S/C15H25N3O2S/c1-12(2)14-10-18(11-15(14)17-21(3,19)20)9-7-13-6-4-5-8-16-13/h4-6,8,12,14-15,17H,7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: NMEPOGUMZGPBBJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.473958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9379551
• LogD (pH = 7.4): -0.16087757
• Log P: 0.69146955
• Molar Refractivity: 83.7482 cm^3
• Polarizability: 33.878452 Å^3
• Polar Surface Area: 62.3 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: 1.08
• LOG S: -0.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5