7,11-dimethyl-3-(pyridin-4-ylmethyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 647484
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: C12(N(CCCN(C1)C)C)CCN(CC2)Cc1ccncc1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1ccncc1)C
• InChI: InChI=1S/C17H28N4/c1-19-10-3-11-20(2)17(15-19)6-12-21(13-7-17)14-16-4-8-18-9-5-16/h4-5,8-9H,3,6-7,10-15H2,1-2H3
• InChIKey: BCJKBGLODGDKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11-dimethyl-3-(pyridin-4-ylmethyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 7,11-dimethyl-3-(pyridin-4-ylmethyl)-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 7,11-dimethyl-3-(pyridin-4-ylmethyl)-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.791196
• LogD (pH = 7.4): -2.6739554
• Log P: 0.5546243
• Molar Refractivity: 88.7 cm^3
• Polarizability: 34.67603 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: 0.08
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2