2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile

• ChemBase ID: 863323
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(C#N)cccc1)CCC2)C1CCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H29N3O/c23-14-18-6-1-2-7-19(18)15-24-13-5-11-22(16-24)12-10-21(26)25(17-22)20-8-3-4-9-20/h1-2,6-7,20H,3-5,8-13,15-17H2
• InChIKey: MVTBWIJUNIFORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• Synonyms: 2-[(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0288469
• LogD (pH = 7.4): 2.7204053
• Log P: 3.1658914
• Molar Refractivity: 103.7436 cm^3
• Polarizability: 40.333576 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: 3.01
• LOG S: -4.6
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3