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

• ChemBase ID: 487817
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCc1ncccc1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCc1ccccn1
• InChI: InChI=1S/C15H23N3O2S/c1-21(19,20)17-15-11-18(10-14(15)12-5-6-12)9-7-13-4-2-3-8-16-13/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: HDTZMEPOQSZYOP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.466895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3354337
• LogD (pH = 7.4): -0.5605387
• Log P: 0.22774367
• Molar Refractivity: 81.946 cm^3
• Polarizability: 33.154495 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: 0.57
• LOG S: 0.36
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5