2-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]benzonitrile

• ChemBase ID: 522878
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C15H19N3O/c1-2-5-12-9-18(10-14(12)17)15(19)13-7-4-3-6-11(13)8-16/h3-4,6-7,12,14H,2,5,9-10,17H2,1H3/t12-,14-/m0/s1
• InChIKey: OGZUMFPDIQJYIY-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]benzonitrile
• Synonyms: 2-{[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.332918
• LogD (pH = 7.4): -0.3349013
• Log P: 1.6470134
• Molar Refractivity: 74.7862 cm^3
• Polarizability: 28.679176 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -1.7
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3