4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile

• ChemBase ID: 481882
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H25N3O/c21-10-15-4-7-18(8-5-15)20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9,11-14H2/t17-,19-/m1/s1
• InChIKey: GTYUXJIUEOTMEX-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• Synonyms: 4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5333599
• LogD (pH = 7.4): 0.9341794
• Log P: 2.769686
• Molar Refractivity: 95.0659 cm^3
• Polarizability: 36.42902 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -3.75
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3