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

• ChemBase ID: 662096
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c2n(nc1CN1CCC3(CN(C(=O)CC3)CCCO)CC1)cccn2
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nn3c(n2)nccc3)CCC1=O
• InChI: InChI=1S/C18H26N6O2/c25-12-2-8-23-14-18(4-3-16(23)26)5-10-22(11-6-18)13-15-20-17-19-7-1-9-24(17)21-15/h1,7,9,25H,2-6,8,10-14H2
• InChIKey: PBHSFCKHIINEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8247333
• LogD (pH = 7.4): 0.09848358
• Log P: 0.14148203
• Molar Refractivity: 109.9781 cm^3
• Polarizability: 37.38574 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.4
• LOG S: -2.78
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5