2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile

• ChemBase ID: 850181
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2ccccc2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c26-17-21-9-4-5-10-22(21)24(30)28-15-6-13-25(19-28)14-11-23(29)27(18-25)16-12-20-7-2-1-3-8-20/h1-5,7-10H,6,11-16,18-19H2
• InChIKey: XCIUXWZFGGHMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile
• Synonyms: 2-{[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1809192
• LogD (pH = 7.4): 3.1809196
• Log P: 3.1809196
• Molar Refractivity: 117.0271 cm^3
• Polarizability: 44.594345 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -4.24
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 4