7-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 323530
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2nnc(s2)C)CC1
• Canonical SMILES: Cc1nnc(s1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C13H20N4OS/c1-10-14-15-11(19-10)8-17-7-5-13(9-17)4-3-6-16(2)12(13)18/h3-9H2,1-2H3
• InChIKey: KXRQBMSDQISHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3363001
• LogD (pH = 7.4): -0.63312376
• Log P: -0.16217111
• Molar Refractivity: 76.3125 cm^3
• Polarizability: 28.734562 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -1.68
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2