7-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 383093
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(sc(nn1)c1ccccc1)N1CC2(COCC2)CCC1
• Canonical SMILES: c1ccc(cc1)c1nnc(s1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H19N3OS/c1-2-5-13(6-3-1)14-17-18-15(21-14)19-9-4-7-16(11-19)8-10-20-12-16/h1-3,5-6H,4,7-12H2
• InChIKey: HAQBPHQRUNPLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0475135
• LogD (pH = 7.4): 3.0475183
• Log P: 3.0475183
• Molar Refractivity: 96.1987 cm^3
• Polarizability: 32.61435 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -4.33
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2