8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 704897
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: n1c(csc1CN1CCC2(OC(=O)NC2)CCC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c22-17-19-13-18(23-17)7-4-9-21(10-8-18)11-16-20-15(12-24-16)14-5-2-1-3-6-14/h1-3,5-6,12H,4,7-11,13H2,(H,19,22)
• InChIKey: ZLZUKWQAFFPRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.104772896
• LogD (pH = 7.4): 1.8717576
• Log P: 2.5985994
• Molar Refractivity: 92.9147 cm^3
• Polarizability: 37.59094 Å^3
• Polar Surface Area: 54.46 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: 3.5
• LOG S: -3.69
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3