2-(3-methoxypropyl)-9-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 386743
• Molecular Formular: C19H26N6O4
• Molecular Mass: 402.44754
• Monoisotopic Mass: 402.20155334
• SMILES: n12c(=O)c(C(=O)N3CCC4(CN(C(=O)CC4)CCCOC)CC3)c[nH]c1ncn2
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2c[nH]c3n(c2=O)ncn3)CCC1=O
• InChI: InChI=1S/C19H26N6O4/c1-29-10-2-7-24-12-19(4-3-15(24)26)5-8-23(9-6-19)16(27)14-11-20-18-21-13-22-25(18)17(14)28/h11,13H,2-10,12H2,1H3,(H,20,21,22)
• InChIKey: IHMMOZFNAJZQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-{7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944848
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8608346
• LogD (pH = 7.4): -0.86198914
• Log P: -0.8608139
• Molar Refractivity: 106.9819 cm^3
• Polarizability: 39.563618 Å^3
• Polar Surface Area: 109.66 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: -1.12
• LOG S: -2.49
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5