7-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 833921
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C1CCC2(CN1CCc1nccc(n1)c1ccccc1)COCC2
• InChI: InChI=1S/C20H23N3O2/c24-19-6-9-20(10-13-25-15-20)14-23(19)12-8-18-21-11-7-17(22-18)16-4-2-1-3-5-16/h1-5,7,11H,6,8-10,12-15H2
• InChIKey: MYOKDOLRUMRVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.61
• Polar Surface Area: 55.32 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2536256
• LogD (pH = 7.4): 2.2536747
• Log P: 2.2536755
• Molar Refractivity: 95.6708 cm^3
• Polarizability: 38.352146 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4