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

• ChemBase ID: 626706
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1c(C#N)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccccc1C#N
• InChI: InChI=1S/C17H23N3O/c1-3-6-16-11-20(12-17(16)19-13(2)21)10-15-8-5-4-7-14(15)9-18/h4-5,7-8,16-17H,3,6,10-12H2,1-2H3,(H,19,21)/t16-,17-/m1/s1
• InChIKey: RCVBXZZRZZJOSH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.101082034
• LogD (pH = 7.4): 1.7453705
• Log P: 2.1092644
• Molar Refractivity: 83.9009 cm^3
• Polarizability: 32.579712 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.94
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5