7-propyl-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 751424
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1c2n(nc1CN1CC3(C(=O)N(CCC3)CCC)CC1)cccn2
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C17H24N6O/c1-2-8-22-9-3-5-17(15(22)24)6-11-21(13-17)12-14-19-16-18-7-4-10-23(16)20-14/h4,7,10H,2-3,5-6,8-9,11-13H2,1H3
• InChIKey: HPBKPIXUQHZYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-propyl-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-propyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Polarizability: 34.905323 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.076446936
• LogD (pH = 7.4): 1.4784664
• Log P: 1.6405869
• Molar Refractivity: 103.5438 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -2.55