2-[2-(dimethylamino)ethyl]-9-(pyrazin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 640296
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccnc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2cnccn2)CCC1=O)C
• InChI: InChI=1S/C17H27N5O/c1-20(2)11-12-22-14-17(4-3-16(22)23)5-9-21(10-6-17)15-13-18-7-8-19-15/h7-8,13H,3-6,9-12,14H2,1-2H3
• InChIKey: XGQBESCVTKDFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-9-(pyrazin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-9-(pyrazin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7112002
• LogD (pH = 7.4): -0.9557744
• Log P: 0.14359021
• Molar Refractivity: 91.6675 cm^3
• Polarizability: 34.89499 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.71
• LOG S: -2.12
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4