2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 678932
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(ncc(s1)CN1C(=O)CCC2(C1)CCNCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C20H25N3O2S/c1-25-17-5-3-2-4-16(17)19-22-12-15(26-19)13-23-14-20(7-6-18(23)24)8-10-21-11-9-20/h2-5,12,21H,6-11,13-14H2,1H3
• InChIKey: FJXPBNILTKJKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1456578
• LogD (pH = 7.4): -0.45816478
• Log P: 2.074469
• Molar Refractivity: 113.0254 cm^3
• Polarizability: 40.59337 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.07
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4