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

• ChemBase ID: 744526
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1c2n(nc1CN1CC3(C(=O)N(CCC3)CCO)CC1)cccn2
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C16H22N6O2/c23-10-9-21-6-1-3-16(14(21)24)4-8-20(12-16)11-13-18-15-17-5-2-7-22(15)19-13/h2,5,7,23H,1,3-4,6,8-12H2
• InChIKey: BTJUBXXAMUKLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4584904
• LogD (pH = 7.4): -0.05647158
• Log P: 0.105648816
• Molar Refractivity: 100.5635 cm^3
• Polarizability: 33.718517 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.43
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4