2-(3-methoxypropyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 467704
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1c2n(nc1CN1CCC3(CN(C(=O)CC3)CCCOC)CC1)cccn2
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2nn3c(n2)nccc3)CCC1=O
• InChI: InChI=1S/C19H28N6O2/c1-27-13-3-9-24-15-19(5-4-17(24)26)6-11-23(12-7-19)14-16-21-18-20-8-2-10-25(18)22-16/h2,8,10H,3-7,9,11-15H2,1H3
• InChIKey: COLAXCAANYPZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.25185418
• LogD (pH = 7.4): 0.6713627
• Log P: 0.7143612
• Molar Refractivity: 114.7293 cm^3
• Polarizability: 39.291843 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.24
• LOG S: -3.43
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6