4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 313926
• Molecular Formular: C14H23N5OS
• Molecular Mass: 309.43032
• Monoisotopic Mass: 309.16233138
• SMILES: c1(sc(nn1)CC)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCc1nnc(s1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C14H23N5OS/c1-3-12-16-17-13(21-12)19-9-8-18(2)14(10-19)5-4-11(20)15-7-6-14/h3-10H2,1-2H3,(H,15,20)
• InChIKey: CXPOCKAVAVWIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8295121
• LogD (pH = 7.4): -0.08647021
• Log P: 0.5036672
• Molar Refractivity: 85.1229 cm^3
• Polarizability: 31.715904 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.45
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2