7-(oxan-4-yl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 463425
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: C1(=O)C2(CN(Cc3nn[nH]c3)CC2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nn[nH]c1)C1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c22-15-16(4-1-6-21(15)14-2-8-23-9-3-14)5-7-20(12-16)11-13-10-17-19-18-13/h10,14H,1-9,11-12H2,(H,17,18,19)
• InChIKey: FSWWGPHVICYFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxan-4-yl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(oxan-4-yl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(tetrahydro-2H-pyran-4-yl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.858715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4490626
• LogD (pH = 7.4): -0.73313934
• Log P: -0.4430536
• Molar Refractivity: 87.2113 cm^3
• Polarizability: 33.314667 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -2.88
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 3