8-(2-hydroxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 758834
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CO)CCC2)Cc1ncccc1
• Canonical SMILES: OCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C17H23N3O3/c21-11-16(23)19-9-3-6-17(12-19)7-5-15(22)20(13-17)10-14-4-1-2-8-18-14/h1-2,4,8,21H,3,5-7,9-13H2
• InChIKey: PKDDCEHVYOBONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-hydroxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-hydroxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-glycoloyl-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78914726
• LogD (pH = 7.4): -0.77168864
• Log P: -0.77146083
• Molar Refractivity: 84.9031 cm^3
• Polarizability: 33.1325 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -1.03
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3