2-{2,7-diazaspiro[4.5]decan-2-ylmethyl}benzonitrile

• ChemBase ID: 608451
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: N1(Cc2c(C#N)cccc2)CC2(CC1)CNCCC2
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H21N3/c17-10-14-4-1-2-5-15(14)11-19-9-7-16(13-19)6-3-8-18-12-16/h1-2,4-5,18H,3,6-9,11-13H2
• InChIKey: VHKAIIDUSOONOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-diazaspiro[4.5]decan-2-ylmethyl}benzonitrile
• IUPAC Traditional name: 2-{2,7-diazaspiro[4.5]decan-2-ylmethyl}benzonitrile
• Synonyms: 2-(2,7-diazaspiro[4.5]dec-2-ylmethyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5939603
• LogD (pH = 7.4): -0.9155344
• Log P: 1.9354731
• Molar Refractivity: 77.8092 cm^3
• Polarizability: 30.351551 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -1.79
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2