8-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 571733
• Molecular Formular: C13H18N6O3S2
• Molecular Mass: 370.45042
• Monoisotopic Mass: 370.08818047
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)CSc1sc(nn1)N)CC2)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)C(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C13H18N6O3S2/c1-17-9(21)13(18(2)12(17)22)3-5-19(6-4-13)8(20)7-23-11-16-15-10(14)24-11/h3-7H2,1-2H3,(H2,14,15)
• InChIKey: SGQKKYUKJYXWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2149441
• LogD (pH = 7.4): -1.2149426
• Log P: -1.2149425
• Molar Refractivity: 91.9852 cm^3
• Polarizability: 34.11801 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -2.97
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 3