N-[(3S,4R)-4-propyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 729660
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-3-6-19-14-25(15-22(19)24-17(2)26)13-18-8-10-21(11-9-18)27-16-20-7-4-5-12-23-20/h4-5,7-12,19,22H,3,6,13-16H2,1-2H3,(H,24,26)/t19-,22-/m1/s1
• InChIKey: INTBNWFJFQBFSW-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[4-(2-pyridinylmethoxy)benzyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.643508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17430715
• LogD (pH = 7.4): 1.5895349
• Log P: 2.6837695
• Molar Refractivity: 106.576 cm^3
• Polarizability: 41.96116 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -2.52
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8