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

• ChemBase ID: 473994
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: N1(c2ncccc2Cl)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ncccc1Cl
• InChI: InChI=1S/C14H20ClN3O/c1-3-5-11-8-18(9-13(11)17-10(2)19)14-12(15)6-4-7-16-14/h4,6-7,11,13H,3,5,8-9H2,1-2H3,(H,17,19)/t11-,13-/m1/s1
• InChIKey: BIJXKOOVMOSNFX-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3377879
• LogD (pH = 7.4): 2.39979
• Log P: 2.400645
• Molar Refractivity: 77.0266 cm^3
• Polarizability: 29.522638 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -4.05
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4