2-(2-hydroxyethyl)-9-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 720474
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: s1c(nnc1c1ccccc1)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nnc(s2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C19H24N4O2S/c24-13-12-23-14-19(7-6-16(23)25)8-10-22(11-9-19)18-21-20-17(26-18)15-4-2-1-3-5-15/h1-5,24H,6-14H2
• InChIKey: WZWBEWKTIYRSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7597922
• LogD (pH = 7.4): 1.7597973
• Log P: 1.7597973
• Molar Refractivity: 113.8471 cm^3
• Polarizability: 39.29066 Å^3
• Polar Surface Area: 69.56 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: 1.66
• LOG S: -3.33
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4