2-[3-(dimethylamino)propyl]-9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 466775
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n2c(nn1)cccc2)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)c2nnc3n2cccc3)CCC1=O)C
• InChI: InChI=1S/C20H30N6O/c1-23(2)11-5-12-25-16-20(8-7-18(25)27)9-14-24(15-10-20)19-22-21-17-6-3-4-13-26(17)19/h3-4,6,13H,5,7-12,14-16H2,1-2H3
• InChIKey: VWWXEVXULWFVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-[1,2,4]triazolo[4,3-a]pyridin-3-yl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.770546
• LogD (pH = 7.4): -1.3377589
• Log P: 0.5545392
• Molar Refractivity: 110.1011 cm^3
• Polarizability: 40.598686 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.81
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 5