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

• ChemBase ID: 519031
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1ncccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccccn1
• InChI: InChI=1S/C14H23N3O2S/c1-3-6-12-9-17(10-13-7-4-5-8-15-13)11-14(12)16-20(2,18)19/h4-5,7-8,12,14,16H,3,6,9-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: ISKSXZQOCFGNOH-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(2-pyridinylmethyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7539542
• LogD (pH = 7.4): 0.5033818
• Log P: 0.6120064
• Molar Refractivity: 79.1012 cm^3
• Polarizability: 32.112827 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: 0.8
• LOG S: 0.26
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5