3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile

• ChemBase ID: 688834
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(C#N)ccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H27N5O/c23-12-18-3-1-4-19(11-18)14-26-9-2-7-22(15-26)8-5-21(28)27(16-22)10-6-20-13-24-17-25-20/h1,3-4,11,13,17H,2,5-10,14-16H2,(H,24,25)
• InChIKey: MJWISTGUUGPSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• IUPAC Traditional name: 3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• Synonyms: 3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8494676
• LogD (pH = 7.4): 0.65199184
• Log P: 1.7356772
• Molar Refractivity: 109.075 cm^3
• Polarizability: 41.938484 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -3.35
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5