9-(2-phenoxyacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 445851
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1ccccc1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)COc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-21-6-9-23(18-26(21)16-19-7-12-24-13-8-19)10-14-25(15-11-23)22(28)17-29-20-4-2-1-3-5-20/h1-5,7-8,12-13H,6,9-11,14-18H2
• InChIKey: HBXOUJMTFKGGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-phenoxyacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-phenoxyacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(phenoxyacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58632
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2157075
• LogD (pH = 7.4): 1.3236918
• Log P: 1.3253114
• Molar Refractivity: 109.8392 cm^3
• Polarizability: 42.75707 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -1.99
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5