2-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}benzonitrile

• ChemBase ID: 649005
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1c(C#N)cccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccccc1C#N
• InChI: InChI=1S/C14H19N3O2S/c1-2-5-12-9-17(10-13(12)16)20(18,19)14-7-4-3-6-11(14)8-15/h3-4,6-7,12-13H,2,5,9-10,16H2,1H3/t12-,13-/m0/s1
• InChIKey: YFQZKXZUERIRQY-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5741502
• LogD (pH = 7.4): -0.5537565
• Log P: 1.4024038
• Molar Refractivity: 77.8657 cm^3
• Polarizability: 31.128922 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.35
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 3