2-{[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile

• ChemBase ID: 367525
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO)Cc1c(C#N)cccc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)Cc1ccccc1C#N
• InChI: InChI=1S/C22H29N5O/c23-13-18-3-1-2-4-19(18)14-27-12-7-22(20(15-27)17-28)5-10-26(11-6-22)16-21-24-8-9-25-21/h1-4,8-9,20,28H,5-7,10-12,14-17H2,(H,24,25)
• InChIKey: DMQVKHHXRYVOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.69
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.54

JChem

• Molar Refractivity: 111.2088 cm^3
• Polarizability: 42.878773 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.617813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5405715
• LogD (pH = 7.4): -0.114178106
• Log P: 1.1002953