N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide

• ChemBase ID: 422116
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cc2cnccc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1cccnc1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-3-5-13-10-18(22(2,20)21)11-14(13)17-15(19)8-12-6-4-7-16-9-12/h4,6-7,9,13-14H,3,5,8,10-11H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: RHCYEGQSVPOXLU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.018244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2137468
• LogD (pH = 7.4): -0.13385144
• Log P: -0.13270444
• Molar Refractivity: 84.0039 cm^3
• Polarizability: 33.667225 Å^3
• Polar Surface Area: 79.37 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: 0.31
• LOG S: -1.85
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5