2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase ID: 601269
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C16H21N3O/c17-9-13-5-1-2-6-14(13)10-18-11-15(16(20)12-18)19-7-3-4-8-19/h1-2,5-6,15-16,20H,3-4,7-8,10-12H2/t15-,16-/m0/s1
• InChIKey: XFINLRFYZGKWHL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8515147
• LogD (pH = 7.4): -0.35660377
• Log P: 1.4530879
• Molar Refractivity: 79.5461 cm^3
• Polarizability: 30.947657 Å^3
• Polar Surface Area: 50.5 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: 0.38
• LOG S: -0.76
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3