3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 593479
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H24N6OS/c1-11-12-13(21(3)19-11)18-15(24-12)22-9-5-16(6-10-22)14(23)17-7-4-8-20(16)2/h4-10H2,1-3H3,(H,17,23)
• InChIKey: VBFMEVBCBGZDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2083915
• LogD (pH = 7.4): 0.29333517
• Log P: 0.51411355
• Molar Refractivity: 105.9184 cm^3
• Polarizability: 36.149208 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.06
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 1