7-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 756907
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOC2)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H21N3O3S/c22-16(21-9-1-5-18(12-21)6-10-23-13-18)15-4-3-14(24-15)11-25-17-19-7-2-8-20-17/h2-4,7-8H,1,5-6,9-13H2
• InChIKey: LDJAIJCJIYFVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5818598
• LogD (pH = 7.4): 1.5819279
• Log P: 1.5819287
• Molar Refractivity: 97.1892 cm^3
• Polarizability: 36.760918 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.53
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4